4-phenyl-4-prop-2-enylsulfanylbutan-2-one

C13H16OS — CID 11458683

IUPAC4-phenyl-4-prop-2-enylsulfanylbutan-2-one
SMILESC=CCSC(CC(C)=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-3-9-15-13(10-11(2)14)12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3
InChIKeyLGPNXZQODPBKGB-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.63
Rot. Bonds6

About 4-phenyl-4-prop-2-enylsulfanylbutan-2-one

4-phenyl-4-prop-2-enylsulfanylbutan-2-one (PubChem CID 11458683) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-phenyl-4-prop-2-enylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-phenyl-4-prop-2-enylsulfanylbutan-2-one
PubChem CID11458683
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name4-phenyl-4-prop-2-enylsulfanylbutan-2-one
SMILESC=CCSC(CC(C)=O)c1ccccc1
InChIInChI=1S/C13H16OS/c1-3-9-15-13(10-11(2)14)12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3
InChIKeyLGPNXZQODPBKGB-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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

1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
CID 11514699
4-(furan-2-yl)-4-prop-2-enylsulfanylbutan-2-one
CID 25186820
(2R)-2-phenyl-2-prop-2-enylsulfanylacetic acid
CID 67041690
lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
CID 67041651
4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
CID 139679363
(1-ethylsulfanyl-3-methylbut-3-enyl)benzene
CID 142058363
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-bromo-4-phenylbutan-2-one
CID 155045363
4-phenylsulfanylhept-6-en-2-one
CID 13093427
4-phenyl-4-phosphanylbutan-2-one
CID 175348302
(4S,5S)-4-methyl-5-phenylhexan-2-one
CID 102392446
(4R)-5-fluoro-4-phenylpentan-2-one
CID 101477163

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-prop-2-enylsulfanylbutan-2-one?
The IUPAC name of 4-phenyl-4-prop-2-enylsulfanylbutan-2-one (CID 11458683) is 4-phenyl-4-prop-2-enylsulfanylbutan-2-one.
What is the SMILES notation for 4-phenyl-4-prop-2-enylsulfanylbutan-2-one?
The canonical SMILES for 4-phenyl-4-prop-2-enylsulfanylbutan-2-one is C=CCSC(CC(C)=O)c1ccccc1.
What is the InChIKey of 4-phenyl-4-prop-2-enylsulfanylbutan-2-one?
The InChIKey is LGPNXZQODPBKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-3-9-15-13(10-11(2)14)12-7-5-4-6-8-12/h3-8,13H,1,9-10H2,2H3.
What are the key properties of 4-phenyl-4-prop-2-enylsulfanylbutan-2-one?
4-phenyl-4-prop-2-enylsulfanylbutan-2-one has a molecular weight of 220.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-prop-2-enylsulfanylbutan-2-one is sourced from PubChem (CID 11458683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).