1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one

C14H19FOS — CID 66070133

IUPAC1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
SMILESCCCC(C)CC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H19FOS/c1-3-4-11(2)9-13(16)10-17-14-7-5-12(15)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyFAFONRYPJWQVHS-UHFFFAOYSA-N
MW254.37 g/mol
LogP4.31
Rot. Bonds7

About 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one

1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one (PubChem CID 66070133) has the molecular formula C14H19FOS and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
PubChem CID66070133
Molecular FormulaC14H19FOS
Molecular Weight254.37 g/mol
Exact Mass254.11
IUPAC Name1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
SMILESCCCC(C)CC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H19FOS/c1-3-4-11(2)9-13(16)10-17-14-7-5-12(15)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyFAFONRYPJWQVHS-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404
1-(4-fluorophenyl)-4-methylheptan-2-one
CID 62622075
4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
CID 66066748
1-(4-fluorophenyl)sulfanyl-4-methylpent-4-en-2-one
CID 79180159
7-(diethylamino)-4-methyl-1-phenylsulfanylheptan-2-one
CID 58107837
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
3-(4-fluorophenyl)-3-(3-methylhexanoylamino)propanoic acid
CID 119169664
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methylhexanamide
CID 110911200
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-propylpropanamide
CID 8733653
2-(4-fluorophenyl)sulfanylacetate
CID 4115535

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one (CID 66070133) is 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one is CCCC(C)CC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one?
The InChIKey is FAFONRYPJWQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS/c1-3-4-11(2)9-13(16)10-17-14-7-5-12(15)6-8-14/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one?
1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one has a molecular weight of 254.37 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one is sourced from PubChem (CID 66070133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).