S-cyclohexyl 2-sulfanylbenzenecarbothioate

C13H16OS2 — CID 87473649

IUPACS-cyclohexyl 2-sulfanylbenzenecarbothioate
SMILESO=C(SC1CCCCC1)c1ccccc1S
InChIInChI=1S/C13H16OS2/c14-13(11-8-4-5-9-12(11)15)16-10-6-2-1-3-7-10/h4-5,8-10,15H,1-3,6-7H2
InChIKeyDIGBBUWBZMVHSE-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.18
Rot. Bonds2

About S-cyclohexyl 2-sulfanylbenzenecarbothioate

S-cyclohexyl 2-sulfanylbenzenecarbothioate (PubChem CID 87473649) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is S-cyclohexyl 2-sulfanylbenzenecarbothioate.

Molecular Properties

Compound NameS-cyclohexyl 2-sulfanylbenzenecarbothioate
PubChem CID87473649
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC NameS-cyclohexyl 2-sulfanylbenzenecarbothioate
SMILESO=C(SC1CCCCC1)c1ccccc1S
InChIInChI=1S/C13H16OS2/c14-13(11-8-4-5-9-12(11)15)16-10-6-2-1-3-7-10/h4-5,8-10,15H,1-3,6-7H2
InChIKeyDIGBBUWBZMVHSE-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-cyclohexyl 2-sulfanylbenzenecarbothioate 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

S-methyl 2-sulfanylbenzenecarbothioate
CID 87476324
N-(1-cyclohexylpropyl)-2-sulfanylbenzamide
CID 107028366
2-sulfanylbenzoic acid
CID 5443
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
cyclohexyl-(2-propan-2-ylphenyl)methanone
CID 146007151
N-[2-(hydroxymethyl)cyclohexyl]-2-sulfanylbenzamide
CID 106367893
cyclohexylsulfanylformic acid
CID 57292109
cycloheptyl-(2-methylsulfanylphenyl)methanone
CID 115794815
benzyl cyclopentylsulfanylformate
CID 156510763
2-sulfanylbenzoyl chloride;hydrochloride
CID 162321706
2-anilino-N,N-dicyclohexylbenzamide
CID 5089823
cyclohexylmethyl N-[2-[[amino-(2-sulfanylphenyl)methylidene]amino]ethyl]carbamate
CID 163837568

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 2-sulfanylbenzenecarbothioate?
The IUPAC name of S-cyclohexyl 2-sulfanylbenzenecarbothioate (CID 87473649) is S-cyclohexyl 2-sulfanylbenzenecarbothioate.
What is the SMILES notation for S-cyclohexyl 2-sulfanylbenzenecarbothioate?
The canonical SMILES for S-cyclohexyl 2-sulfanylbenzenecarbothioate is O=C(SC1CCCCC1)c1ccccc1S.
What is the InChIKey of S-cyclohexyl 2-sulfanylbenzenecarbothioate?
The InChIKey is DIGBBUWBZMVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c14-13(11-8-4-5-9-12(11)15)16-10-6-2-1-3-7-10/h4-5,8-10,15H,1-3,6-7H2.
What are the key properties of S-cyclohexyl 2-sulfanylbenzenecarbothioate?
S-cyclohexyl 2-sulfanylbenzenecarbothioate has a molecular weight of 252.40 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 2-sulfanylbenzenecarbothioate is sourced from PubChem (CID 87473649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).