-
Name
thiophene-3-thiol
- EINECS 231-880-6
- CAS No. 7774-73-4
- Article Data19
- CAS DataBase
- Density 1.269 g/cm3
- Solubility
- Melting Point
- Formula C4H4S2
- Boiling Point 172.6 °C at 760 mmHg
- Molecular Weight 116.208
- Flash Point 58.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Mercaptothiophene;3-Thienyl mercaptan;thiophene-3-thiol;
- PSA 67.04000
- LogP 2.03680
3-Mercaptothiophene Specification
The 3-Thiophenethiol, with the CAS registry number 7774-73-4 and EINECS registry number 231-880-6, has the systematic name and IUPAC name of thiophene-3-thiol. It belongs to the product category of Thiophens. And the molecular formula of the chemical is C4H4S2.
The characteristics of 3-Thiophenethiol are as followings: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 24.15; (6)ACD/BCF (pH 7.4): 2.27; (7)ACD/KOC (pH 5.5): 327.48; (8)ACD/KOC (pH 7.4): 30.73; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.54 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 32.81 cm3; (15)Molar Volume: 91.5 cm3; (16)Polarizability: 13×10-24cm3; (17)Surface Tension: 46.4 dyne/cm; (18)Density: 1.269 g/cm3; (19)Flash Point: 58.2 °C; (20)Enthalpy of Vaporization: 39.22 kJ/mol; (21)Boiling Point: 172.6 °C at 760 mmHg; (22)Vapour Pressure: 1.76 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Sc1ccsc1
(2)InChI: InChI=1/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H
(3)InChIKey: VSGXHZUTTFLSBC-UHFFFAOYAA
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