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| CAS No.: | 17721-06-1 |
|---|---|
| Name: | 3-AMINOTHIOPHENE |
| Molecular Structure: | |
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| Formula: | C4H5NS |
| Molecular Weight: | 99.1564 |
| Synonyms: | 3-Thiopheneamine;Thiophen-3-ylamine;3-Thiophenine(6CI); |
| Density: | 1.221 g/cm3 |
| Melting Point: | 146 °C |
| Boiling Point: | 243.628 °C at 760 mmHg |
| Flash Point: | 101.143 °C |
| PSA: | 54.26000 |
| LogP: | 1.91150 |
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Specification
The IUPAC name of 3-Aminothiophene is thiophen-3-amine. With the CAS registry number 17721-06-1, it is also named as 3-Thiopheneamine. In addition, its molecular formula is C4H5NS and molecular weight is 99.1542.
The other characteristics of 3-Aminothiophene can be summarized as: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1.63; (6)ACD/BCF (pH 7.4): 1.72; (7)ACD/KOC (pH 5.5): 48.65; (8)ACD/KOC (pH 7.4): 51.39; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.48 Å2; (13)Index of Refraction: 1.629; (14)Molar Refractivity: 28.87 cm3; (15)Molar Volume: 81.1 cm3; (16)Polarizability: 11.44×10-24cm3; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.221 g/cm3; (19)Flash Point: 101.1 °C; (20)Enthalpy of Vaporization: 48.07 kJ/mol; (21)Boiling Point: 243.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0318 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: s1ccc(N)c1
(2)InChI: InChI=1/C4H5NS/c5-4-1-2-6-3-4/h1-3H,5H2
(3)InChIKey: DKGYESBFCGKOJC-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C4H5NS/c5-4-1-2-6-3-4/h1-3H,5H2
(5)Std. InChIKey: DKGYESBFCGKOJC-UHFFFAOYSA-N