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| CAS No.: | 2527-76-6 |
|---|---|
| Name: | 2-methylthiophene-3-thiol |
| Molecular Structure: | |
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| Formula: | C5H6S2 |
| Molecular Weight: | 130.235 |
| Synonyms: | 3-Thiophenethiol,2-methyl- (6CI,7CI,8CI,9CI);2-Methyl-3-mercaptothiophene;2-Methyl-3-thienylthiol;2-Methyl-3-thiophenethiol;3-Mercapto-2-methylthiophene; |
| EINECS: | 219-770-6 |
| Density: | 1.208g/cm3 |
| Boiling Point: | 189.4 °C at 760 mmHg |
| Flash Point: | 68.3 °C |
| PSA: | 67.04000 |
| LogP: | 2.34520 |
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Specification
The 2-Methylthiophene-3-thiol, with CAS registry number 2527-76-6, has the systematic name of 2-methylthiophene-3-thiol. And its IUPAC name is the same. Besides this, it is also called 3-thiophenethiol, 2-methyl-. And the chemical formula of this chemical is C5H6S2. And its system generated number is 0002527766. What's more, its EINECS is 219-770-6.
Physical properties of 2-Methylthiophene-3-thiol: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 56.87; (6)ACD/BCF (pH 7.4): 8.03; (7)ACD/KOC (pH 5.5): 613.42; (8)ACD/KOC (pH 7.4): 86.58; (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: 1.615; (14)Molar Refractivity: 37.63 cm3; (15)Molar Volume: 107.7 cm3; (16)Polarizability: 14.92×10-24cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Enthalpy of Vaporization: 40.82 kJ/mol; (19)Vapour Pressure: 0.789 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Sc1c(scc1)C
(2)InChI: InChI=1/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3
(3)InChIKey: AQXLMAYNBMTBHD-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C5H6S2/c1-4-5(6)2-3-7-4/h2-3,6H,1H3
(5)Std. InChIKey: AQXLMAYNBMTBHD-UHFFFAOYSA-N