(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one

C12H14O2S — CID 124655675

IUPAC(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
SMILESCC(=O)/C(C)=C\[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S/c1-9-4-6-12(7-5-9)15(14)8-10(2)11(3)13/h4-8H,1-3H3/b10-8-/t15-/m0/s1
InChIKeyPUXUVBOFOSGCNP-WWRUEGTHSA-N
MW222.31 g/mol
LogP2.60
Rot. Bonds3

About (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one

(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one (PubChem CID 124655675) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
PubChem CID124655675
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one
SMILESCC(=O)/C(C)=C\[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O2S/c1-9-4-6-12(7-5-9)15(14)8-10(2)11(3)13/h4-8H,1-3H3/b10-8-/t15-/m0/s1
InChIKeyPUXUVBOFOSGCNP-WWRUEGTHSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one?
The IUPAC name of (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one (CID 124655675) is (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one.
What is the SMILES notation for (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one?
The canonical SMILES for (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one is CC(=O)/C(C)=C\[S@](=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one?
The InChIKey is PUXUVBOFOSGCNP-WWRUEGTHSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-4-6-12(7-5-9)15(14)8-10(2)11(3)13/h4-8H,1-3H3/b10-8-/t15-/m0/s1.
What are the key properties of (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one?
(Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one has a molecular weight of 222.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[(S)-(4-methylphenyl)sulfinyl]but-3-en-2-one is sourced from PubChem (CID 124655675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).