1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one

C14H18O3S — CID 7203560

IUPAC1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one
SMILESC=C(C)[C@H](Cc1ccccc1)S(=O)(=O)CC(C)=O
InChIInChI=1S/C14H18O3S/c1-11(2)14(18(16,17)10-12(3)15)9-13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3/t14-/m0/s1
InChIKeyZNHCNUPWYOYGAY-AWEZNQCLSA-N
MW266.36 g/mol
LogP2.18
Rot. Bonds6

About 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one

1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one (PubChem CID 7203560) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one.

Molecular Properties

Compound Name1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one
PubChem CID7203560
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one
SMILESC=C(C)[C@H](Cc1ccccc1)S(=O)(=O)CC(C)=O
InChIInChI=1S/C14H18O3S/c1-11(2)14(18(16,17)10-12(3)15)9-13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3/t14-/m0/s1
InChIKeyZNHCNUPWYOYGAY-AWEZNQCLSA-N
XLogP2.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.18
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

trimethyl-[[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylmethyl]silane
CID 99864195
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
1-benzhydrylsulfonylpropan-2-one
CID 21035141
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
3-phenyl-2-sulfamoylpropanoic acid
CID 70062822
(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one
CID 135042830
2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
CID 54935646
3-phenyl-2-sulfanylpropanethioic S-acid
CID 87523491
S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate
CID 10969265
3-benzylsulfonylbutan-2-one
CID 64644087
3-benzylhexane-2,5-dione
CID 58379257

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one?
The IUPAC name of 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one (CID 7203560) is 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one.
What is the SMILES notation for 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one?
The canonical SMILES for 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one is C=C(C)[C@H](Cc1ccccc1)S(=O)(=O)CC(C)=O.
What is the InChIKey of 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one?
The InChIKey is ZNHCNUPWYOYGAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(2)14(18(16,17)10-12(3)15)9-13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one?
1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one has a molecular weight of 266.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-1-phenylbut-3-en-2-yl]sulfonylpropan-2-one is sourced from PubChem (CID 7203560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).