CAS No.133359-80-5,(3S)-3-(2-thienylthio)butanoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	133359-80-5
Name:	(3S)-3-(2-thienylthio)butanoic acid
Article Data:	5

Formula:	C₈H₁₀O₂S₂
Molecular Weight:	202.298
Synonyms:	Butanoic acid, 3-(2-thienylthio)-, (S)-;
EINECS:	948-811-7
Density:	1.303 g/cm³
Boiling Point:	354.61 °C at 760 mmHg
Flash Point:	168.262 °C
PSA:	90.84000
LogP:	2.70340

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Specification

The (S)-3-(2-Thienylthio)butanoic acid, with the CAS registry number 133359-80-5, is also known as Butanoicacid, 3-(2-thienylthio)-, (S)-. This chemical's molecular formula is C₈H₁₀O₂S₂ and molecular weight is 202.29. What's more, its systematic name is (3S)-3-(2-Thienylsulfanyl)butanoic acid.

Physical properties of (S)-3-(2-Thienylthio)butanoic acid are: (1)ACD/LogP: 1.853; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): -1.20; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 13.03; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 90.84 Å²; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 53.055 cm³; (15)Molar Volume: 155.243 cm³; (16)Polarizability: 21.033×10^-24cm³; (17)Surface Tension: 54.2 dyne/cm; (18)Density: 1.303 g/cm³; (19)Flash Point: 168.262 °C; (20)Enthalpy of Vaporization: 63.278 kJ/mol; (21)Boiling Point: 354.61 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc(ccc1NC(=O)c2csc(n2)c3cccnc3)N4CCOCC4
(2)Std. InChI: InChI=1S/C20H20N4O3S/c1-26-18-11-15(24-7-9-27-10-8-24)4-5-16(18)22-19(25)17-13-28-20(23-17)14-3-2-6-21-12-14/h2-6,11-13H,7-10H2,1H3,(H,22,25)
(3)Std. InChIKey: JQSRUVXPODZKAF-UHFFFAOYSA-N