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2-mercaptobenzothiazole

C7H5NS2 — CID 697993

💊View drug profile → 2-mercaptobenzothiazole

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKeyYXIWHUQXZSMYRE-UHFFFAOYSA-N
MW167.26 g/mol
LogP2.96
Rot. Bonds

About 2-mercaptobenzothiazole

2-mercaptobenzothiazole (PubChem CID 697993) has the molecular formula C7H5NS2 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name2-mercaptobenzothiazole
PubChem CID697993
Molecular FormulaC7H5NS2
Molecular Weight167.26 g/mol
Exact Mass166.99
IUPAC Name3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKeyYXIWHUQXZSMYRE-UHFFFAOYSA-N
XLogP2.96
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzothiazolone
CID 13625
5-Chloro-2-mercaptobenzothiazole
CID 2723842
6-Amino-2-mercaptobenzothiazole
CID 853584
2(3H)-Benzothiazolethione, 6-nitro-
CID 947375
6-Chlorobenzothiazole-2-thiol
CID 3034649
Imidodicarbonimidic diamide, N-phenyl-, compd. with 2(3H)-benzothiazolethione (1:1)
CID 3034162
3-Hydroxymethyl-1,3-benzothiazole-2-thione
CID 854167
2,3-Dihydrobenzo[d]thiazole-2-thiol
CID 3266369

Frequently Asked Questions

What is the IUPAC name of 2-mercaptobenzothiazole?
The IUPAC name of 2-mercaptobenzothiazole (CID 697993) is 3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 2-mercaptobenzothiazole?
The canonical SMILES for 2-mercaptobenzothiazole is S=c1[nH]c2ccccc2s1.
What is the InChIKey of 2-mercaptobenzothiazole?
The InChIKey is YXIWHUQXZSMYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9).
What are the key properties of 2-mercaptobenzothiazole?
2-mercaptobenzothiazole has a molecular weight of 167.26 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-mercaptobenzothiazole is sourced from PubChem (CID 697993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.