6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one

C13H15FOS — CID 57001829

IUPAC6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one
SMILESCC(=O)C=CC(C)CSc1ccc(F)cc1
InChIInChI=1S/C13H15FOS/c1-10(3-4-11(2)15)9-16-13-7-5-12(14)6-8-13/h3-8,10H,9H2,1-2H3
InChIKeyWGZJHGMIJSMNMN-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.70
Rot. Bonds5

About 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one

6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one (PubChem CID 57001829) has the molecular formula C13H15FOS and a molecular weight of 238.33 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one
PubChem CID57001829
Molecular FormulaC13H15FOS
Molecular Weight238.33 g/mol
Exact Mass238.08
IUPAC Name6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one
SMILESCC(=O)C=CC(C)CSc1ccc(F)cc1
InChIInChI=1S/C13H15FOS/c1-10(3-4-11(2)15)9-16-13-7-5-12(14)6-8-13/h3-8,10H,9H2,1-2H3
InChIKeyWGZJHGMIJSMNMN-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.70
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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Related Compounds

(E)-6-(4-fluorophenyl)sulfanylhex-3-en-2-one
CID 71110152
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120
3-[3-(4-fluorophenyl)sulfanyl-2-methylpropyl]cyclopropane-1,2-dicarboxylic acid
CID 130438742
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
CID 68860204
2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
CID 119349017
1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
CID 113317842
1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
CID 79189606
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]butanoic acid
CID 66138274
N-[2-(ethylamino)ethyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119505771
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one?
The IUPAC name of 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one (CID 57001829) is 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one?
The canonical SMILES for 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one is CC(=O)C=CC(C)CSc1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one?
The InChIKey is WGZJHGMIJSMNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FOS/c1-10(3-4-11(2)15)9-16-13-7-5-12(14)6-8-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one?
6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfanyl-5-methylhex-3-en-2-one is sourced from PubChem (CID 57001829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).