1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene

C12H15ClF2S — CID 63500217

IUPAC1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene
SMILESFc1ccc(SCCCCCCCl)c(F)c1
InChIInChI=1S/C12H15ClF2S/c13-7-3-1-2-4-8-16-12-6-5-10(14)9-11(12)15/h5-6,9H,1-4,7-8H2
InChIKeyZEASBCLSDYGMDS-UHFFFAOYSA-N
MW264.77 g/mol
LogP4.86
Rot. Bonds7

About 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene

1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene (PubChem CID 63500217) has the molecular formula C12H15ClF2S and a molecular weight of 264.77 g/mol. Its IUPAC name is 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene
PubChem CID63500217
Molecular FormulaC12H15ClF2S
Molecular Weight264.77 g/mol
Exact Mass264.06
IUPAC Name1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene
SMILESFc1ccc(SCCCCCCCl)c(F)c1
InChIInChI=1S/C12H15ClF2S/c13-7-3-1-2-4-8-16-12-6-5-10(14)9-11(12)15/h5-6,9H,1-4,7-8H2
InChIKeyZEASBCLSDYGMDS-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenyl)sulfanylethanamine
CID 43345434
6-(2,4-difluorophenyl)sulfanylhexan-3-amine
CID 106808157
5-(2,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615173
5-(2,4-difluorophenyl)sulfanyl-N'-hydroxypentanimidamide
CID 109374829
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366429
5-(2,5-difluorophenyl)sulfanylpentan-1-ol
CID 62226939
4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
6-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexan-1-ol
CID 64820158
N-[2-(2,4-difluorophenyl)sulfanylethyl]propan-1-amine
CID 61385821
3-(2,4-difluorophenyl)sulfanylpropanimidamide
CID 43345486
2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane
CID 66475176

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene?
The IUPAC name of 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene (CID 63500217) is 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene?
The canonical SMILES for 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene is Fc1ccc(SCCCCCCCl)c(F)c1.
What is the InChIKey of 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene?
The InChIKey is ZEASBCLSDYGMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2S/c13-7-3-1-2-4-8-16-12-6-5-10(14)9-11(12)15/h5-6,9H,1-4,7-8H2.
What are the key properties of 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene?
1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene has a molecular weight of 264.77 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexylsulfanyl)-2,4-difluorobenzene is sourced from PubChem (CID 63500217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).