2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene

C17H17ClF2S — CID 59750905

IUPAC2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene
SMILESCCCCC(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C17H17ClF2S/c1-2-3-4-17(15-11-13(19)7-10-16(15)20)21-14-8-5-12(18)6-9-14/h5-11,17H,2-4H2,1H3
InChIKeyBQGGOQVAYLIESW-UHFFFAOYSA-N
MW326.84 g/mol
LogP6.64
Rot. Bonds6

About 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene (PubChem CID 59750905) has the molecular formula C17H17ClF2S and a molecular weight of 326.84 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene
PubChem CID59750905
Molecular FormulaC17H17ClF2S
Molecular Weight326.84 g/mol
Exact Mass326.07
IUPAC Name2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene
SMILESCCCCC(Sc1ccc(Cl)cc1)c1cc(F)ccc1F
InChIInChI=1S/C17H17ClF2S/c1-2-3-4-17(15-11-13(19)7-10-16(15)20)21-14-8-5-12(18)6-9-14/h5-11,17H,2-4H2,1H3
InChIKeyBQGGOQVAYLIESW-UHFFFAOYSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.84
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene (CID 59750905) is 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene is CCCCC(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene?
The InChIKey is BQGGOQVAYLIESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2S/c1-2-3-4-17(15-11-13(19)7-10-16(15)20)21-14-8-5-12(18)6-9-14/h5-11,17H,2-4H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene has a molecular weight of 326.84 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfanylpentyl]-1,4-difluorobenzene is sourced from PubChem (CID 59750905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).