2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate

C9H8NOS2- — CID 3924477

IUPAC2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
SMILESO=c1sc2ccccc2n1CC[S-]
InChIInChI=1S/C9H9NOS2/c11-9-10(5-6-12)7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2/p-1
InChIKeyGOXHALFSYVMMHX-UHFFFAOYSA-M
MW210.30 g/mol
LogP1.61
Rot. Bonds2

About 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate

2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate (PubChem CID 3924477) has the molecular formula C9H8NOS2- and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
PubChem CID3924477
Molecular FormulaC9H8NOS2-
Molecular Weight210.30 g/mol
Exact Mass210.01
IUPAC Name2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate
SMILESO=c1sc2ccccc2n1CC[S-]
InChIInChI=1S/C9H9NOS2/c11-9-10(5-6-12)7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2/p-1
InChIKeyGOXHALFSYVMMHX-UHFFFAOYSA-M
XLogP1.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-undecyl-1,3-benzothiazol-2-one
CID 18823318
3-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide
CID 126957521
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[3-(azepan-1-yl)propyl]-1,3-benzothiazol-2-one;hydrochloride
CID 71818285
3-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 13374003
3-[2-(2-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
CID 656169
3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823324
3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
CID 3898051
3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 3157897
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate?
The IUPAC name of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate (CID 3924477) is 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate.
What is the SMILES notation for 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate?
The canonical SMILES for 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate is O=c1sc2ccccc2n1CC[S-].
What is the InChIKey of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate?
The InChIKey is GOXHALFSYVMMHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9NOS2/c11-9-10(5-6-12)7-3-1-2-4-8(7)13-9/h1-4,12H,5-6H2/p-1.
What are the key properties of 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate?
2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate has a molecular weight of 210.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzothiazol-3-yl)ethanethiolate is sourced from PubChem (CID 3924477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).