Name: (PYRIDIN-2-YLSULFANYL)-ACETIC ACID
SKU: 10002-29-6

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Basic Information

Molecular Structure:
CAS No.:	10002-29-6
Name:	(PYRIDIN-2-YLSULFANYL)-ACETIC ACID
Article Data:	7

Formula:	C₇H₇NO₂S
Molecular Weight:	169.204
Synonyms:	(Pyridin-2-ylsulfanyl)acetic acid;2-(2-Pyridylthio)acetic acid;(Pyridin-2-ylthio)acetic acid;2-(Pyridin-2-ylthio)acetic acid;
Density:	1.35 g/cm³
Melting Point:	136-137℃
Boiling Point:	349.5 °C at 760 mmHg
Flash Point:	165.2 °C
Hazard Symbols:	Xi
PSA:	75.49000
LogP:	1.25830

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Specification

The Acetic acid, (2-pyridinylthio)- with CAS registry number of 10002-29-6 is also known as 2-(2-Pyridylthio)acetic acid. The systematic name is (Pyridin-2-ylsulfanyl)acetic acid. In addition, the formula is C₇H₇NO₂S and the molecular weight is 169.20.

Physical properties about Acetic acid, (2-pyridinylthio)- are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.25; (4)ACD/LogD (pH 7.4): -2.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 64.49Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 43.47 cm³; (15)Molar Volume: 124.5 cm³; (16)Polarizability: 17.23×10^-24cm³; (17)Surface Tension: 65 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 165.2 °C; (20)Enthalpy of Vaporization: 62.68 kJ/mol; (21)Boiling Point: 349.5 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)CSc1ncccc1
2. InChI: InChI=1/C7H7NO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
3. InChIKey: IGJFLPNTKLFHMW-UHFFFAOYAC
4. Std. InChI: InChI=1S/C7H7NO2S/c9-7(10)5-11-6-3-1-2-4-8-6/h1-4H,5H2,(H,9,10)
5. Std. InChIKey: IGJFLPNTKLFHMW-UHFFFAOYSA-N