1-(3-methylphenyl)sulfanylpent-4-en-2-one

C12H14OS — CID 66086575

IUPAC1-(3-methylphenyl)sulfanylpent-4-en-2-one
SMILESC=CCC(=O)CSc1cccc(C)c1
InChIInChI=1S/C12H14OS/c1-3-5-11(13)9-14-12-7-4-6-10(2)8-12/h3-4,6-8H,1,5,9H2,2H3
InChIKeyKKCJUBUKVFZLFU-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.23
Rot. Bonds5

About 1-(3-methylphenyl)sulfanylpent-4-en-2-one

1-(3-methylphenyl)sulfanylpent-4-en-2-one (PubChem CID 66086575) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-(3-methylphenyl)sulfanylpent-4-en-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)sulfanylpent-4-en-2-one
PubChem CID66086575
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name1-(3-methylphenyl)sulfanylpent-4-en-2-one
SMILESC=CCC(=O)CSc1cccc(C)c1
InChIInChI=1S/C12H14OS/c1-3-5-11(13)9-14-12-7-4-6-10(2)8-12/h3-4,6-8H,1,5,9H2,2H3
InChIKeyKKCJUBUKVFZLFU-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.23
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-methylphenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-one
CID 66087741
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
1-(3,5-difluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 105405333
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
2-[(3-methylphenyl)sulfanylmethyl]prop-2-ene-1-thiol
CID 103074199
(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one
CID 123267941
1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one
CID 65141813
1-(3-methylphenyl)but-3-en-1-one
CID 61380184
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
1-(4-amino-3-pyridinyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66085997
1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66086002
1-(2-fluoro-3-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 104793476

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)sulfanylpent-4-en-2-one?
The IUPAC name of 1-(3-methylphenyl)sulfanylpent-4-en-2-one (CID 66086575) is 1-(3-methylphenyl)sulfanylpent-4-en-2-one.
What is the SMILES notation for 1-(3-methylphenyl)sulfanylpent-4-en-2-one?
The canonical SMILES for 1-(3-methylphenyl)sulfanylpent-4-en-2-one is C=CCC(=O)CSc1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)sulfanylpent-4-en-2-one?
The InChIKey is KKCJUBUKVFZLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-3-5-11(13)9-14-12-7-4-6-10(2)8-12/h3-4,6-8H,1,5,9H2,2H3.
What are the key properties of 1-(3-methylphenyl)sulfanylpent-4-en-2-one?
1-(3-methylphenyl)sulfanylpent-4-en-2-one has a molecular weight of 206.31 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)sulfanylpent-4-en-2-one is sourced from PubChem (CID 66086575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).