1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone

C16H20O2S — CID 15581406

IUPAC1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
SMILESCOC1C=C(CSc2ccccc2)CCC1C(C)=O
InChIInChI=1S/C16H20O2S/c1-12(17)15-9-8-13(10-16(15)18-2)11-19-14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11H2,1-2H3
InChIKeyRUUPQAPQUGUVFL-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.72
Rot. Bonds5

About 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone

1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 15581406) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
PubChem CID15581406
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
SMILESCOC1C=C(CSc2ccccc2)CCC1C(C)=O
InChIInChI=1S/C16H20O2S/c1-12(17)15-9-8-13(10-16(15)18-2)11-19-14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11H2,1-2H3
InChIKeyRUUPQAPQUGUVFL-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
5-Methoxy-4-methyl-6-phenyl-6-phenylsulfanylhexan-3-one
CID 14227221
4-Methoxy-5-phenylsulfanylundecan-2-one
CID 14227224
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
4-Vinyl-4-methoxy-5-p-tolylthiopentan-2-one
CID 14664946
4,6-Dimethoxy-7-(4-tolylthio)heptan-2-one
CID 15811974
1-[(1S,2R)-2-(2-methoxyethoxy)-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone
CID 134865384
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870
5-Methoxy-6-phenyl-6-phenylsulfanylhexan-3-one
CID 134874909
4-Methoxy-3-methyl-5-phenyl-5-phenylsulfanylpentan-2-one
CID 134874910

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone (CID 15581406) is 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone is COC1C=C(CSc2ccccc2)CCC1C(C)=O.
What is the InChIKey of 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is RUUPQAPQUGUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-12(17)15-9-8-13(10-16(15)18-2)11-19-14-6-4-3-5-7-14/h3-7,10,15-16H,8-9,11H2,1-2H3.
What are the key properties of 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone?
1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 276.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(phenylsulfanylmethyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 15581406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).