S-phenyl cyclopentanecarbothioate

C12H14OS — CID 14090314

IUPACS-phenyl cyclopentanecarbothioate
SMILESO=C(Sc1ccccc1)C1CCCC1
InChIInChI=1S/C12H14OS/c13-12(10-6-4-5-7-10)14-11-8-2-1-3-9-11/h1-3,8-10H,4-7H2
InChIKeyXHUHUVRPBKNMGV-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.50
Rot. Bonds2

About S-phenyl cyclopentanecarbothioate

S-phenyl cyclopentanecarbothioate (PubChem CID 14090314) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is S-phenyl cyclopentanecarbothioate.

Molecular Properties

Compound NameS-phenyl cyclopentanecarbothioate
PubChem CID14090314
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC NameS-phenyl cyclopentanecarbothioate
SMILESO=C(Sc1ccccc1)C1CCCC1
InChIInChI=1S/C12H14OS/c13-12(10-6-4-5-7-10)14-11-8-2-1-3-9-11/h1-3,8-10H,4-7H2
InChIKeyXHUHUVRPBKNMGV-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-pyridin-2-yl cyclohexanecarbothioate
CID 12531414
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272
S-phenyl 2,2-dimethylcyclopropane-1-carbothioate
CID 122535305
S-[4,4-bis(phenylsulfanyl)butan-2-yl] cyclohexanecarbothioate
CID 100984296
2-(cyclopropanecarbonylsulfanyl)benzoic acid
CID 86603549
S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
CID 140676617
(Z)-2-cyclohexyl-3-phenylprop-2-enoic acid
CID 15445735
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
N'-(2-phenylsulfanylacetyl)cyclohexanecarbohydrazide
CID 2122299
cyclohexyl(phenyl)methanone;molecular hydrogen
CID 143135360
cyclopropanecarboxylic acid;S-phenylthiohydroxylamine
CID 145374417
S-phenyl prop-2-ynethioate
CID 89295434

Frequently Asked Questions

What is the IUPAC name of S-phenyl cyclopentanecarbothioate?
The IUPAC name of S-phenyl cyclopentanecarbothioate (CID 14090314) is S-phenyl cyclopentanecarbothioate.
What is the SMILES notation for S-phenyl cyclopentanecarbothioate?
The canonical SMILES for S-phenyl cyclopentanecarbothioate is O=C(Sc1ccccc1)C1CCCC1.
What is the InChIKey of S-phenyl cyclopentanecarbothioate?
The InChIKey is XHUHUVRPBKNMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c13-12(10-6-4-5-7-10)14-11-8-2-1-3-9-11/h1-3,8-10H,4-7H2.
What are the key properties of S-phenyl cyclopentanecarbothioate?
S-phenyl cyclopentanecarbothioate has a molecular weight of 206.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl cyclopentanecarbothioate is sourced from PubChem (CID 14090314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).