4-phenylsulfanylhept-6-en-2-one

C13H16OS — CID 13093427

IUPAC4-phenylsulfanylhept-6-en-2-one
SMILESC=CCC(CC(C)=O)Sc1ccccc1
InChIInChI=1S/C13H16OS/c1-3-7-13(10-11(2)14)15-12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10H2,2H3
InChIKeyXTEQGDCMPRUMOM-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.70
Rot. Bonds6

About 4-phenylsulfanylhept-6-en-2-one

4-phenylsulfanylhept-6-en-2-one (PubChem CID 13093427) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-phenylsulfanylhept-6-en-2-one.

Molecular Properties

Compound Name4-phenylsulfanylhept-6-en-2-one
PubChem CID13093427
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name4-phenylsulfanylhept-6-en-2-one
SMILESC=CCC(CC(C)=O)Sc1ccccc1
InChIInChI=1S/C13H16OS/c1-3-7-13(10-11(2)14)15-12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10H2,2H3
InChIKeyXTEQGDCMPRUMOM-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene
CID 14959289
(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
[(5E)-hepta-1,5-dien-4-yl]sulfanylbenzene
CID 10632029
S-[3-[[3-(2-methylprop-2-enoylsulfanyl)-2-phenylsulfanylpropyl]disulfanyl]-2-phenylsulfanylpropyl] 2-methylprop-2-enethioate
CID 20768450
4-phenyl-4-prop-2-enylsulfanylbutan-2-one
CID 11458683
4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
CID 139679363
[(1R)-1-phenylsulfanylprop-2-enyl] acetate
CID 125464397
(1R,2R)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787941
(1R,2S)-1-phenyl-1-phenylsulfanylpent-4-en-2-ol
CID 14787942
(3S)-3-methyl-2-(2-oxopropyl)hex-5-enal
CID 143622188
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate
CID 101262823

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylhept-6-en-2-one?
The IUPAC name of 4-phenylsulfanylhept-6-en-2-one (CID 13093427) is 4-phenylsulfanylhept-6-en-2-one.
What is the SMILES notation for 4-phenylsulfanylhept-6-en-2-one?
The canonical SMILES for 4-phenylsulfanylhept-6-en-2-one is C=CCC(CC(C)=O)Sc1ccccc1.
What is the InChIKey of 4-phenylsulfanylhept-6-en-2-one?
The InChIKey is XTEQGDCMPRUMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-3-7-13(10-11(2)14)15-12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10H2,2H3.
What are the key properties of 4-phenylsulfanylhept-6-en-2-one?
4-phenylsulfanylhept-6-en-2-one has a molecular weight of 220.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylhept-6-en-2-one is sourced from PubChem (CID 13093427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).