(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one

C13H16OS — CID 123267941

IUPAC(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one
SMILESCC(=O)C/C=C/CSc1cccc(C)c1
InChIInChI=1S/C13H16OS/c1-11-6-5-8-13(10-11)15-9-4-3-7-12(2)14/h3-6,8,10H,7,9H2,1-2H3/b4-3+
InChIKeyLYXCDKRPGKMKKO-ONEGZZNKSA-N
MW220.34 g/mol
LogP3.62
Rot. Bonds5

About (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one

(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one (PubChem CID 123267941) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one.

Molecular Properties

Compound Name(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one
PubChem CID123267941
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one
SMILESCC(=O)C/C=C/CSc1cccc(C)c1
InChIInChI=1S/C13H16OS/c1-11-6-5-8-13(10-11)15-9-4-3-7-12(2)14/h3-6,8,10H,7,9H2,1-2H3/b4-3+
InChIKeyLYXCDKRPGKMKKO-ONEGZZNKSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.62
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

(E)-6-[3-(trifluoromethyl)phenyl]sulfanylhex-4-en-2-one
CID 123528445
1-(3-methylphenyl)sulfanylpent-4-en-2-one
CID 66086575
5-phenylsulfanylpent-3-en-2-one
CID 57042164
1-methyl-3-(2-phenylsulfanylethylsulfanyl)benzene
CID 79327094
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
CID 12638022
3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 63581632
1-(3-methylphenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-one
CID 66087741
2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde
CID 66088379
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773
1-(1-benzofuran-2-yl)-2-(3-methylphenyl)sulfanylethanone
CID 61243446
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one?
The IUPAC name of (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one (CID 123267941) is (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one.
What is the SMILES notation for (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one?
The canonical SMILES for (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one is CC(=O)C/C=C/CSc1cccc(C)c1.
What is the InChIKey of (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one?
The InChIKey is LYXCDKRPGKMKKO-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16OS/c1-11-6-5-8-13(10-11)15-9-4-3-7-12(2)14/h3-6,8,10H,7,9H2,1-2H3/b4-3+.
What are the key properties of (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one?
(E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one has a molecular weight of 220.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-methylphenyl)sulfanylhex-4-en-2-one is sourced from PubChem (CID 123267941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).