4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane

C8H12ClF5S — CID 86696798

IUPAC4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane
SMILESFC(F)(F)C(F)(F)CCSCCCCCl
InChIInChI=1S/C8H12ClF5S/c9-4-1-2-5-15-6-3-7(10,11)8(12,13)14/h1-6H2
InChIKeyDWQOHYPCZFORCL-UHFFFAOYSA-N
MW270.69 g/mol
LogP4.33
Rot. Bonds7

About 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane

4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane (PubChem CID 86696798) has the molecular formula C8H12ClF5S and a molecular weight of 270.69 g/mol. Its IUPAC name is 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane.

Molecular Properties

Compound Name4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane
PubChem CID86696798
Molecular FormulaC8H12ClF5S
Molecular Weight270.69 g/mol
Exact Mass270.03
IUPAC Name4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane
SMILESFC(F)(F)C(F)(F)CCSCCCCCl
InChIInChI=1S/C8H12ClF5S/c9-4-1-2-5-15-6-3-7(10,11)8(12,13)14/h1-6H2
InChIKeyDWQOHYPCZFORCL-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 54.33
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-Chlorobutylsulfanyl)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
CID 168447720
2-Chloroethyl-(3,3,3-trifluoropropyl)-(3,3,3-trifluoropropylsulfanyl)sulfanium
CID 132820623
Pentane, 5-[(4-chlorobutyl)thio]-1,1,1,2,2-pentafluoro-
CID 21703587
5-Chloropentyl 4,4,5,5,5-pentafluoropentyl sulphide
CID 22123624
Pentane, 5-[(3-chloropropyl)thio]-1,1,1,2,2-pentafluoro-
CID 23497076
1-Chloro-5-(trifluoromethylsulfanyl)pentane
CID 85783141
7-Chloro-4-(7-chloro-1,1,1,2,2-pentafluoroheptan-4-yl)sulfanyl-1,1,1,2,2-pentafluoroheptane
CID 86696793
3-Chloropropyl 3,3,3-trifluoropropyl sulfide
CID 86696794
7-Chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane
CID 86696795
1-Chloro-5-(3,3,3-trifluoropropylsulfanyl)pentane
CID 86696797
4-Chlorobutyl 4,4,4-trifluorobutyl sulphide
CID 86696799
4-(4-Chlorobutylsulfanyl)-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
CID 86696802

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane?
The IUPAC name of 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane (CID 86696798) is 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane.
What is the SMILES notation for 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane?
The canonical SMILES for 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane is FC(F)(F)C(F)(F)CCSCCCCCl.
What is the InChIKey of 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane?
The InChIKey is DWQOHYPCZFORCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClF5S/c9-4-1-2-5-15-6-3-7(10,11)8(12,13)14/h1-6H2.
What are the key properties of 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane?
4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane has a molecular weight of 270.69 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane is sourced from PubChem (CID 86696798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).