1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one

C14H16ClFOS — CID 103039381

IUPAC1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
SMILESO=C(CSC1CCCC1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFOS/c15-13-8-10(5-6-14(13)16)7-11(17)9-18-12-3-1-2-4-12/h5-6,8,12H,1-4,7,9H2
InChIKeyIXHBMJAHJALSMZ-UHFFFAOYSA-N
MW286.80 g/mol
LogP4.27
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one

1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one (PubChem CID 103039381) has the molecular formula C14H16ClFOS and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
PubChem CID103039381
Molecular FormulaC14H16ClFOS
Molecular Weight286.80 g/mol
Exact Mass286.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
SMILESO=C(CSC1CCCC1)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFOS/c15-13-8-10(5-6-14(13)16)7-11(17)9-18-12-3-1-2-4-12/h5-6,8,12H,1-4,7,9H2
InChIKeyIXHBMJAHJALSMZ-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 103039382
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 103039496
1-cyclopentylsulfanyl-3-(3,5-difluorophenyl)propan-2-one
CID 105405282
2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
1-(2-chloro-4-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139931
1-tert-butylsulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039378
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-ol
CID 103039599
1-cyclopentylsulfanyl-3-(4-propan-2-ylphenyl)propan-2-one
CID 65139009
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
1-cyclopentylsulfanyl-3-phenylpropan-2-one
CID 63115475
1-(5-bromo-2-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 65139930
1-(1-aminocyclobutyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103042612

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one (CID 103039381) is 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one is O=C(CSC1CCCC1)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one?
The InChIKey is IXHBMJAHJALSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFOS/c15-13-8-10(5-6-14(13)16)7-11(17)9-18-12-3-1-2-4-12/h5-6,8,12H,1-4,7,9H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one?
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one has a molecular weight of 286.80 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one is sourced from PubChem (CID 103039381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).