1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one

C14H19FO2S — CID 103035349

IUPAC1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
SMILESCOC(C)(C)CCC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H19FO2S/c1-14(2,17-3)9-8-12(16)10-18-13-6-4-11(15)5-7-13/h4-7H,8-10H2,1-3H3
InChIKeyCRQLHUJELDSQLA-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.69
Rot. Bonds7

About 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one

1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one (PubChem CID 103035349) has the molecular formula C14H19FO2S and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
PubChem CID103035349
Molecular FormulaC14H19FO2S
Molecular Weight270.37 g/mol
Exact Mass270.11
IUPAC Name1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
SMILESCOC(C)(C)CCC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H19FO2S/c1-14(2,17-3)9-8-12(16)10-18-13-6-4-11(15)5-7-13/h4-7H,8-10H2,1-3H3
InChIKeyCRQLHUJELDSQLA-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
CID 30875855
1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one
CID 79180159
1-(2,6-difluorophenyl)-5-methoxy-5-methylhexan-2-one
CID 103024499
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
2-(4-fluorophenyl)sulfanylacetate
CID 4115535
1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
CID 79189606
1-(dimethylamino)-5-methoxy-5-methylhexan-2-one
CID 103035375
potassium 2-(4-fluorophenyl)sulfanylacetate
CID 23670823
2-(4-fluorophenyl)sulfanyl-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 103945789
1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
CID 66070133
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one (CID 103035349) is 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one is COC(C)(C)CCC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one?
The InChIKey is CRQLHUJELDSQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2S/c1-14(2,17-3)9-8-12(16)10-18-13-6-4-11(15)5-7-13/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one?
1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one has a molecular weight of 270.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one is sourced from PubChem (CID 103035349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).