[(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate

C14H14O3S — CID 56601257

IUPAC[(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)C(Sc2ccccc2)C1
InChIInChI=1S/C14H14O3S/c1-10(15)17-11-7-8-13(16)14(9-11)18-12-5-3-2-4-6-12/h2-8,11,14H,9H2,1H3/t11-,14?/m1/s1
InChIKeyCKBKUTLWBCVVPE-YNODCEANSA-N
MW262.33 g/mol
LogP2.61
Rot. Bonds3

About [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate

[(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate (PubChem CID 56601257) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate
PubChem CID56601257
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name[(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC(=O)C(Sc2ccccc2)C1
InChIInChI=1S/C14H14O3S/c1-10(15)17-11-7-8-13(16)14(9-11)18-12-5-3-2-4-6-12/h2-8,11,14H,9H2,1H3/t11-,14?/m1/s1
InChIKeyCKBKUTLWBCVVPE-YNODCEANSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
6-Fluoro-2-methyl-5-phenylsulfanyl-4H-pyran-3-carboxylic acid ethyl ester
CID 12586994
ethyl (E)-3-phenylsulfanylprop-2-enoate
CID 5383936
2-Butenoic acid, 3-(phenylthio)-, ethyl ester
CID 5373094
4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
Ethyl 2-(phenylsulfanylmethyl)prop-2-enoate
CID 14847032
2-Phenylsulfanylethyl pentanoate
CID 169880890
Ethyl 3-(phenylthio)acrylate
CID 46989
5(S)-5-Methyl-2-(phenylthio)-dihydrofuran-2(3H)-one
CID 10262470
4-(benzenesulfonyl)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 10355562

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate (CID 56601257) is [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=CC(=O)C(Sc2ccccc2)C1.
What is the InChIKey of [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate?
The InChIKey is CKBKUTLWBCVVPE-YNODCEANSA-N. The full InChI is InChI=1S/C14H14O3S/c1-10(15)17-11-7-8-13(16)14(9-11)18-12-5-3-2-4-6-12/h2-8,11,14H,9H2,1H3/t11-,14?/m1/s1.
What are the key properties of [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate?
[(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate has a molecular weight of 262.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 56601257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).