benzenethiol

C6H6S — CID 7969

IUPACbenzenethiol
SMILESSc1ccccc1
InChIInChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKeyRMVRSNDYEFQCLF-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.98
Rot. Bonds

About benzenethiol

benzenethiol (PubChem CID 7969) has the molecular formula C6H6S and a molecular weight of 110.18 g/mol. Its IUPAC name is benzenethiol.

Molecular Properties

Compound Namebenzenethiol
PubChem CID7969
Molecular FormulaC6H6S
Molecular Weight110.18 g/mol
Exact Mass110.02
IUPAC Namebenzenethiol
SMILESSc1ccccc1
InChIInChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
InChIKeyRMVRSNDYEFQCLF-UHFFFAOYSA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzene
CID 241
Diphenyl disulfide
CID 13436
Thioanisole
CID 7520
Methyl phenyl disulfide
CID 84234
Sodium benzenethiolate
CID 4110039
Benzene-D6
CID 71601
1,2-Benzenedithiol
CID 69370
Thiocyanic acid, phenyl ester
CID 21357
4-Fluorothiophenol
CID 67789
Phenylthiotrimethylsilane
CID 78312
1,3-Benzenedithiol
CID 522062
1,4-Benzenedithiol
CID 4691729

Frequently Asked Questions

What is the IUPAC name of benzenethiol?
The IUPAC name of benzenethiol (CID 7969) is benzenethiol.
What is the SMILES notation for benzenethiol?
The canonical SMILES for benzenethiol is Sc1ccccc1.
What is the InChIKey of benzenethiol?
The InChIKey is RMVRSNDYEFQCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H.
What are the key properties of benzenethiol?
benzenethiol has a molecular weight of 110.18 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol is sourced from PubChem (CID 7969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).