4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

C9H12ClF7S — CID 86696802

IUPAC4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(F)(CCSCCCCCl)C(F)(F)F
InChIInChI=1S/C9H12ClF7S/c10-4-1-2-5-18-6-3-7(11,8(12,13)14)9(15,16)17/h1-6H2
InChIKeyDSJOHWGMBAIAST-UHFFFAOYSA-N
MW320.70 g/mol
LogP4.96
Rot. Bonds7

About 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane

4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane (PubChem CID 86696802) has the molecular formula C9H12ClF7S and a molecular weight of 320.70 g/mol. Its IUPAC name is 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
PubChem CID86696802
Molecular FormulaC9H12ClF7S
Molecular Weight320.70 g/mol
Exact Mass320.02
IUPAC Name4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(F)(CCSCCCCCl)C(F)(F)F
InChIInChI=1S/C9H12ClF7S/c10-4-1-2-5-18-6-3-7(11,8(12,13)14)9(15,16)17/h1-6H2
InChIKeyDSJOHWGMBAIAST-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
The IUPAC name of 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane (CID 86696802) is 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane is FC(F)(F)C(F)(CCSCCCCCl)C(F)(F)F.
What is the InChIKey of 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
The InChIKey is DSJOHWGMBAIAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF7S/c10-4-1-2-5-18-6-3-7(11,8(12,13)14)9(15,16)17/h1-6H2.
What are the key properties of 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane?
4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane has a molecular weight of 320.70 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 86696802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).