[(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate

C18H22O3S — CID 10426045

IUPAC[(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate
SMILESC=C[C@H](C[C@]1(Sc2ccccc2)CCCCC1=O)OC(C)=O
InChIInChI=1S/C18H22O3S/c1-3-15(21-14(2)19)13-18(12-8-7-11-17(18)20)22-16-9-5-4-6-10-16/h3-6,9-10,15H,1,7-8,11-13H2,2H3/t15-,18-/m1/s1
InChIKeyKFLYJTGFNXRCAX-CRAIPNDOSA-N
MW318.44 g/mol
LogP4.17
Rot. Bonds6

About [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate

[(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate (PubChem CID 10426045) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate
PubChem CID10426045
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name[(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate
SMILESC=C[C@H](C[C@]1(Sc2ccccc2)CCCCC1=O)OC(C)=O
InChIInChI=1S/C18H22O3S/c1-3-15(21-14(2)19)13-18(12-8-7-11-17(18)20)22-16-9-5-4-6-10-16/h3-6,9-10,15H,1,7-8,11-13H2,2H3/t15-,18-/m1/s1
InChIKeyKFLYJTGFNXRCAX-CRAIPNDOSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate with MolForge

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
methyl (Z)-4-(3-oxocyclohexyl)-3-phenylsulfanylbut-2-enoate
CID 13699480
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
(2-Oxo-1-phenyl-2-phenylsulfanylethyl) acetate
CID 24972413
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
Ethyl 4-[(4-fluorophenyl)thio]-3-oxocyclohexanecarboxylate
CID 69232235
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
Ethyl phenyl(phenylsulfanyl)acetate
CID 5149189
Ethyl 3-phenyl-3,3-bis(phenylsulfanyl)propanoate
CID 12638041
Ethyl 6-(4-methylphenyl)-6-phenylsulfanylheptanoate
CID 13995543
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 15705127

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate?
The IUPAC name of [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate (CID 10426045) is [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate?
The canonical SMILES for [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate is C=C[C@H](C[C@]1(Sc2ccccc2)CCCCC1=O)OC(C)=O.
What is the InChIKey of [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate?
The InChIKey is KFLYJTGFNXRCAX-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H22O3S/c1-3-15(21-14(2)19)13-18(12-8-7-11-17(18)20)22-16-9-5-4-6-10-16/h3-6,9-10,15H,1,7-8,11-13H2,2H3/t15-,18-/m1/s1.
What are the key properties of [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate?
[(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate has a molecular weight of 318.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate is sourced from PubChem (CID 10426045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).