(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one

C13H16O2S — CID 19902761

IUPAC(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one
SMILESCOc1ccccc1SCC/C=C/C(C)=O
InChIInChI=1S/C13H16O2S/c1-11(14)7-5-6-10-16-13-9-4-3-8-12(13)15-2/h3-5,7-9H,6,10H2,1-2H3/b7-5+
InChIKeyIFVBACVTMMOGSH-FNORWQNLSA-N
MW236.34 g/mol
LogP3.32
Rot. Bonds6

About (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one

(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one (PubChem CID 19902761) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one.

Molecular Properties

Compound Name(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one
PubChem CID19902761
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one
SMILESCOc1ccccc1SCC/C=C/C(C)=O
InChIInChI=1S/C13H16O2S/c1-11(14)7-5-6-10-16-13-9-4-3-8-12(13)15-2/h3-5,7-9H,6,10H2,1-2H3/b7-5+
InChIKeyIFVBACVTMMOGSH-FNORWQNLSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058
1-methoxy-2-[(E)-4-(2-methoxyphenyl)sulfanylbut-2-enyl]sulfanylbenzene
CID 60593855
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
4-(2-methoxyphenyl)sulfanyl-2-methylbut-2-enoic acid
CID 77075793
tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
CID 113227654
N-carbamoyl-3-(2-methoxyphenyl)sulfanylpropanamide
CID 47449102
1-(3-chloropropylsulfanyl)-2-methoxybenzene
CID 57163919
2-ethoxy-4-(2-methoxyphenyl)sulfanylbutanoic acid
CID 63098622
N-(4-acetylphenyl)-3-(2-methoxyphenyl)sulfanylpropanamide
CID 60593778
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one?
The IUPAC name of (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one (CID 19902761) is (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one.
What is the SMILES notation for (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one?
The canonical SMILES for (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one is COc1ccccc1SCC/C=C/C(C)=O.
What is the InChIKey of (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one?
The InChIKey is IFVBACVTMMOGSH-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16O2S/c1-11(14)7-5-6-10-16-13-9-4-3-8-12(13)15-2/h3-5,7-9H,6,10H2,1-2H3/b7-5+.
What are the key properties of (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one?
(E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one has a molecular weight of 236.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methoxyphenyl)sulfanylhex-3-en-2-one is sourced from PubChem (CID 19902761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).