S-cyclohexyl 2-phenylpropanethioate

C15H20OS — CID 134968496

IUPACS-cyclohexyl 2-phenylpropanethioate
SMILESCC(C(=O)SC1CCCCC1)c1ccccc1
InChIInChI=1S/C15H20OS/c1-12(13-8-4-2-5-9-13)15(16)17-14-10-6-3-7-11-14/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3
InChIKeyMTHJGVIROHGNNR-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.38
Rot. Bonds3

About S-cyclohexyl 2-phenylpropanethioate

S-cyclohexyl 2-phenylpropanethioate (PubChem CID 134968496) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is S-cyclohexyl 2-phenylpropanethioate.

Molecular Properties

Compound NameS-cyclohexyl 2-phenylpropanethioate
PubChem CID134968496
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC NameS-cyclohexyl 2-phenylpropanethioate
SMILESCC(C(=O)SC1CCCCC1)c1ccccc1
InChIInChI=1S/C15H20OS/c1-12(13-8-4-2-5-9-13)15(16)17-14-10-6-3-7-11-14/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3
InChIKeyMTHJGVIROHGNNR-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.38
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

Thiphenamil
CID 11061
S-(Phenylmethyl) benzenecarbothioate
CID 25954
Benzeneethanethioic acid, alpha-phenyl-, S-(2-(diethylamino)ethyl) ester, hydrochloride (1:1)
CID 11060
1-Phenyl-2-((phenylmethyl)thio)ethan-1-one
CID 75479
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
S-Octyl benzenecarbothioate
CID 65602
2,6-Diphenyltetrahydro-4H-thiopyran-4-one
CID 142121
Benzenecarbothioic acid, S-ethyl ester
CID 480027
Diprofene
CID 17032
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
Isothiochroman-3-one
CID 13145364
5-Benzyl-3-sec-butyl-dihydro-thiophen-2-one
CID 10014925

Frequently Asked Questions

What is the IUPAC name of S-cyclohexyl 2-phenylpropanethioate?
The IUPAC name of S-cyclohexyl 2-phenylpropanethioate (CID 134968496) is S-cyclohexyl 2-phenylpropanethioate.
What is the SMILES notation for S-cyclohexyl 2-phenylpropanethioate?
The canonical SMILES for S-cyclohexyl 2-phenylpropanethioate is CC(C(=O)SC1CCCCC1)c1ccccc1.
What is the InChIKey of S-cyclohexyl 2-phenylpropanethioate?
The InChIKey is MTHJGVIROHGNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-12(13-8-4-2-5-9-13)15(16)17-14-10-6-3-7-11-14/h2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3.
What are the key properties of S-cyclohexyl 2-phenylpropanethioate?
S-cyclohexyl 2-phenylpropanethioate has a molecular weight of 248.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohexyl 2-phenylpropanethioate is sourced from PubChem (CID 134968496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).