4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one

C14H16O3S — CID 86186162

IUPAC4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one
SMILESCOC1(OC)C=CC(=O)CC1Sc1ccccc1
InChIInChI=1S/C14H16O3S/c1-16-14(17-2)9-8-11(15)10-13(14)18-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3
InChIKeyRCAIGFNOKMTIJZ-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.67
Rot. Bonds4

About 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one

4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 86186162) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one
PubChem CID86186162
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one
SMILESCOC1(OC)C=CC(=O)CC1Sc1ccccc1
InChIInChI=1S/C14H16O3S/c1-16-14(17-2)9-8-11(15)10-13(14)18-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3
InChIKeyRCAIGFNOKMTIJZ-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(4-methyl-5-oxo-2-phenylsulfanylfuran-2-yl)propanoate
CID 138970642
methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate
CID 12957069
Prop-2-enyl 4-oxo-3-phenylsulfanylpentanoate
CID 17913175
5-Methoxy-1-phenylsulfanylpentan-2-one
CID 58107873
Methyl 2-(phenylsulfanylmethylidene)pentanoate
CID 59498431
methyl (2E)-2-(phenylsulfanylmethylidene)pentanoate
CID 67544642
Methyl 3-(phenylthio)cyclohex-1-enecarboxylate
CID 90238414
1,4-Dioxaspiro[4.5]dec-6-en-8-one, 10-(phenylthio)-
CID 10901426
4,4-Dimethoxy-2-methyl-3-(2-phenylsulfanylethyl)cyclobut-2-en-1-one
CID 11778314
3-(Methoxy-phenylsulfanylmethyl)cyclohex-2-en-1-one
CID 13566556
6,6-Dimethoxy-4-phenylsulfanylhexan-3-one
CID 13698568
[(1S)-4-oxo-5-phenylsulfanylcyclohex-2-en-1-yl] acetate
CID 56601257

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one (CID 86186162) is 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one is COC1(OC)C=CC(=O)CC1Sc1ccccc1.
What is the InChIKey of 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is RCAIGFNOKMTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-16-14(17-2)9-8-11(15)10-13(14)18-12-6-4-3-5-7-12/h3-9,13H,10H2,1-2H3.
What are the key properties of 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one?
4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 264.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-5-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 86186162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).