1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one

C13H15FOS — CID 66072466

IUPAC1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CSc1cccc(F)c1
InChIInChI=1S/C13H15FOS/c1-3-10(2)7-12(15)9-16-13-6-4-5-11(14)8-13/h4-6,8H,2-3,7,9H2,1H3
InChIKeyWWMIUVWQYLGAOL-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.84
Rot. Bonds6

About 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one

1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one (PubChem CID 66072466) has the molecular formula C13H15FOS and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one
PubChem CID66072466
Molecular FormulaC13H15FOS
Molecular Weight238.33 g/mol
Exact Mass238.08
IUPAC Name1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)CSc1cccc(F)c1
InChIInChI=1S/C13H15FOS/c1-3-10(2)7-12(15)9-16-13-6-4-5-11(14)8-13/h4-6,8H,2-3,7,9H2,1H3
InChIKeyWWMIUVWQYLGAOL-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.84
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-fluorophenyl)sulfanyloctan-2-one
CID 66071013
1-(4-fluorophenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66070184
2-(3-fluorophenyl)sulfanyl-1-(4-methylcyclohexyl)ethanone
CID 66071426
1-(2-chloro-3-fluorophenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 115983515
N-ethyl-1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-amine
CID 66073336
1-(3,4-dimethylphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66072049
1-(2-fluoro-3-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 104793473
ethyl 2-[2-(3-fluorophenyl)sulfanylacetyl]pentanoate
CID 83050090
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one
CID 79180159
1-(3-fluorophenyl)sulfanyl-3-methyl-N-propylbut-3-en-2-amine
CID 79177973
1-(4-fluoro-3-methylphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072671

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one (CID 66072466) is 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one is C=C(CC)CC(=O)CSc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one?
The InChIKey is WWMIUVWQYLGAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FOS/c1-3-10(2)7-12(15)9-16-13-6-4-5-11(14)8-13/h4-6,8H,2-3,7,9H2,1H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one?
1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-4-methylidenehexan-2-one is sourced from PubChem (CID 66072466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).