Chemical Properties of 2-methyl-3-thiophenethiol (CAS 2527-76-6)

InChI

InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3

InChI Key

AQXLMAYNBMTBHD-UHFFFAOYSA-N

Formula

C5H6S2

SMILES

Cc1sccc1S

Molecular Weight¹

130.23

CAS

2527-76-6

Other Names

• 2-methyl-3-thiophenthiol
• Thiophen-3-thiol, 2-methyl
• 3-Thiophenthiol, 2-methyl
• 3-Thiophenethiol, 2-methyl-
• 2-Methyl-thiopene-3-thiol
• 2-Methylthiophen-3-thiol
• 2-methylthiophene-3-thiol

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2854		Relay (1.0) Calculated Property
ΔfG°	90.62	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	82.41	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	50.57	kJ/mol	Relay (1.0) Calculated Property
IE	8.09	eV	Relay (1.0) Calculated Property
log10WS	-2.85		Relay (1.0) Calculated Property
logPoct/wat	2.345		Crippen Calculated Property
McVol	94.550	ml/mol	McGowan Calculated Property
Pc	4990.77	kPa	Relay (1.0-beta) Calculated Property
Inp	[1030.00; 1070.00]
Inp	1070.00		NIST
Inp	1066.00		NIST
Inp	1066.00		NIST
Inp	1060.00		NIST
Inp	1065.00		NIST
Inp	1030.00		NIST
Inp	1034.00		NIST
Inp	1034.00		NIST
Inp	1059.00		NIST
Inp	1059.00		NIST
Inp	1058.00		NIST
Inp	1030.00		NIST
Inp	1030.00		NIST
Inp	1030.00		NIST
Inp	1066.00		NIST
Inp	1034.00		NIST
Inp	1034.00		NIST
Inp	1066.00		NIST
Inp	1030.00		NIST
Inp	1070.00		NIST
I	[1559.00; 1584.00]
I	1559.00		NIST
I	1580.00		NIST
I	1559.00		NIST
I	1559.00		NIST
I	1584.00		NIST
Tboil	471.94	K	Relay (1.0) Calculated Property
Tc	702.61	K	Relay (1.0) Calculated Property
Tfus	269.57	K	Relay (1.0) Calculated Property
Vc	0.313	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-methyl-3-thiophenethiol.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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