benzenethiol;2-sulfanylbenzenecarbothioic S-acid

C13H12OS3 — CID 87477065

IUPACbenzenethiol;2-sulfanylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1S.Sc1ccccc1
InChIInChI=1S/C7H6OS2.C6H6S/c8-7(10)5-3-1-2-4-6(5)9;7-6-4-2-1-3-5-6/h1-4,9H,(H,8,10);1-5,7H
InChIKeyZOGVWYBRPUTTRB-UHFFFAOYSA-N
MW280.44 g/mol
LogP4.02
Rot. Bonds1

About benzenethiol;2-sulfanylbenzenecarbothioic S-acid

benzenethiol;2-sulfanylbenzenecarbothioic S-acid (PubChem CID 87477065) has the molecular formula C13H12OS3 and a molecular weight of 280.44 g/mol. Its IUPAC name is benzenethiol;2-sulfanylbenzenecarbothioic S-acid.

Molecular Properties

Compound Namebenzenethiol;2-sulfanylbenzenecarbothioic S-acid
PubChem CID87477065
Molecular FormulaC13H12OS3
Molecular Weight280.44 g/mol
Exact Mass280.01
IUPAC Namebenzenethiol;2-sulfanylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccccc1S.Sc1ccccc1
InChIInChI=1S/C7H6OS2.C6H6S/c8-7(10)5-3-1-2-4-6(5)9;7-6-4-2-1-3-5-6/h1-4,9H,(H,8,10);1-5,7H
InChIKeyZOGVWYBRPUTTRB-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze benzenethiol;2-sulfanylbenzenecarbothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-sulfanylbenzoic acid
CID 5443
benzenethiol;2-sulfanylethanethioic S-acid
CID 87478474
2-sulfanylbenzoyl chloride;hydrochloride
CID 162321706
2-hydroxybenzenecarbothioic S-acid;manganese
CID 88742356
2-phenylpropanebis(thioic S-acid)
CID 146504677
N,N-diphenyl-2-sulfanylbenzamide
CID 66851505
potassium benzenethiol
CID 21480154
CID 175237801
CID 175237801
benzenethiol;palladium
CID 174858615
2-(dimethoxymethyl)benzenecarbothioic S-acid
CID 21296747
fluoro 2-sulfanylbenzoate
CID 143951805
S-methyl 2-sulfanylbenzenecarbothioate
CID 87476324

Frequently Asked Questions

What is the IUPAC name of benzenethiol;2-sulfanylbenzenecarbothioic S-acid?
The IUPAC name of benzenethiol;2-sulfanylbenzenecarbothioic S-acid (CID 87477065) is benzenethiol;2-sulfanylbenzenecarbothioic S-acid.
What is the SMILES notation for benzenethiol;2-sulfanylbenzenecarbothioic S-acid?
The canonical SMILES for benzenethiol;2-sulfanylbenzenecarbothioic S-acid is O=C(S)c1ccccc1S.Sc1ccccc1.
What is the InChIKey of benzenethiol;2-sulfanylbenzenecarbothioic S-acid?
The InChIKey is ZOGVWYBRPUTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6OS2.C6H6S/c8-7(10)5-3-1-2-4-6(5)9;7-6-4-2-1-3-5-6/h1-4,9H,(H,8,10);1-5,7H.
What are the key properties of benzenethiol;2-sulfanylbenzenecarbothioic S-acid?
benzenethiol;2-sulfanylbenzenecarbothioic S-acid has a molecular weight of 280.44 g/mol, XLogP of 4.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;2-sulfanylbenzenecarbothioic S-acid is sourced from PubChem (CID 87477065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).