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2-(Benzothiazol-2-ylmethylsulfanyl)acetate

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Name

2-(Benzothiazol-2-ylmethylsulfanyl)acetate

EINECS
CAS No. 99184-85-7 Density 1.457 g/cm3
Solubility Melting Point
Formula C10H8NO2S2- Boiling Point 419.6 °C at 760 mmHg
Molecular Weight 0 Flash Point 207.5 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 99184-85-7 (2-(Benzothiazol-2-ylmethylsulfanyl)acetate) Hazard Symbols
Synonyms

[(1,3-Benzothiazol-2-ylmethyl)sulfanyl]acetic acid; Acetic acid, 2-[(2-benzothiazolylmethyl)thio]-

 

2-(Benzothiazol-2-ylmethylsulfanyl)acetate Specification

The 2-(Benzothiazol-2-ylmethylsulfanyl)acetate, with its CAS registry number 99184-85-7, has the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetate. And it has the molecular formula of C10H8NO2S2-.

The characteristics of 2-(Benzothiazol-2-ylmethylsulfanyl)acetate are as follows: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): -0.61; (5)ACD/BCF (pH 5.5): 1.06; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.23; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 103.73 Å2; (13)Flash Point: 207.5 °C; (14)Enthalpy of Vaporization: 70.98 kJ/mol; (15)Boiling Point: 419.6 °C at 760 mmHg; (16)Vapour Pressure: 8.65E-08 mmHg at 25°C; (17)Exact Mass: 237.999645; (18)MonoIsotopic Mass: 237.999645; (19)Topological Polar Surface Area: 107; (20)Heavy Atom Count: 15; (21)Formal Charge: -1; (22)Complexity: 232; (23)Covalently-Bonded Unit Count: 1; (24)Feature 3D Acceptor Count: 3; (25)Feature 3D Anion Count: 1; (26)Feature 3D Ring Count: 2; (27)Effective Rotor Count: 4; (28)Conformer Sampling RMSD: 0.6.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)CSCC(=O)[O-]
(2)InChI: InChI=1S/C10H9NO2S2/c12-10(13)6-14-5-9-11-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,12,13)/p-1
(3)InChIKey: AVOKVWUHYIHZBD-UHFFFAOYSA-M 

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