1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one

C15H18O2S — CID 11043581

IUPAC1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C15H18O2S/c1-2-6-14(16)15(9-11-17-12-10-15)18-13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-12H2
InChIKeyUMLPCDRDPLVVQZ-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.47
Rot. Bonds5

About 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one

1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one (PubChem CID 11043581) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one
PubChem CID11043581
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(Sc2ccccc2)CCOCC1
InChIInChI=1S/C15H18O2S/c1-2-6-14(16)15(9-11-17-12-10-15)18-13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-12H2
InChIKeyUMLPCDRDPLVVQZ-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.47
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

1-(3-Methoxy-4-phenylsulfanylcyclohex-3-en-1-yl)ethanone
CID 12291786
3-Methoxy-1-methyl-4-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
CID 12291788
Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
1-[(1S,2R)-3-methoxy-2-phenylsulfanylcyclohex-3-en-1-yl]ethanone
CID 12308504
1-(4-Methoxy-3-phenylsulfanylcyclohex-3-en-1-yl)ethanone
CID 85868076
trans-(2S,3R)-3-ethoxy-2-methyl-2-phenylsulfanylcyclobutan-1-one
CID 134919729
(1S,2R,4R,5S)-2,4-dimethyl-1-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134936466
4-Methoxy-1-methyl-3-phenylsulfanylcyclohex-3-ene-1-carbaldehyde
CID 134979362
1-(2-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66053052
2-(2-Fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66053438
2-(3-Fluorophenyl)sulfanyl-1-(oxan-4-yl)ethanone
CID 66070399
1-(4-Fluorophenyl)sulfanyl-3-(oxan-4-yl)propan-2-one
CID 66071368

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one?
The IUPAC name of 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one (CID 11043581) is 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one.
What is the SMILES notation for 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one?
The canonical SMILES for 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one is C=CCC(=O)C1(Sc2ccccc2)CCOCC1.
What is the InChIKey of 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one?
The InChIKey is UMLPCDRDPLVVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-2-6-14(16)15(9-11-17-12-10-15)18-13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-12H2.
What are the key properties of 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one?
1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one has a molecular weight of 262.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanyloxan-4-yl)but-3-en-1-one is sourced from PubChem (CID 11043581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).