4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane

C8H14ClF3S — CID 86696799

IUPAC4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane
SMILESFC(F)(F)CCCSCCCCCl
InChIInChI=1S/C8H14ClF3S/c9-5-1-2-6-13-7-3-4-8(10,11)12/h1-7H2
InChIKeyWSPPPMQIEMCUBQ-UHFFFAOYSA-N
MW234.71 g/mol
LogP4.08
Rot. Bonds7

About 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane

4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane (PubChem CID 86696799) has the molecular formula C8H14ClF3S and a molecular weight of 234.71 g/mol. Its IUPAC name is 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane
PubChem CID86696799
Molecular FormulaC8H14ClF3S
Molecular Weight234.71 g/mol
Exact Mass234.05
IUPAC Name4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane
SMILESFC(F)(F)CCCSCCCCCl
InChIInChI=1S/C8H14ClF3S/c9-5-1-2-6-13-7-3-4-8(10,11)12/h1-7H2
InChIKeyWSPPPMQIEMCUBQ-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 54.08
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

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
2-Chloro-1-(trifluoromethylsulfanyl)pentane
CID 58019344
1-Chloro-3-(trifluoromethylsulfanyl)propane
CID 75530009
1-Chloro-5-(trifluoromethylsulfanyl)pentane
CID 85783141
3-Chloropropyl 3,3,3-trifluoropropyl sulfide
CID 86696794
1-Chloro-5-(3,3,3-trifluoropropylsulfanyl)pentane
CID 86696797
4-(4-Chlorobutylsulfanyl)-1,1,1,2,2-pentafluorobutane
CID 86696798
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-trifluorobutane?
The IUPAC name of 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane (CID 86696799) is 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane.
What is the SMILES notation for 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane?
The canonical SMILES for 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane is FC(F)(F)CCCSCCCCCl.
What is the InChIKey of 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane?
The InChIKey is WSPPPMQIEMCUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF3S/c9-5-1-2-6-13-7-3-4-8(10,11)12/h1-7H2.
What are the key properties of 4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane?
4-(4-chlorobutylsulfanyl)-1,1,1-trifluorobutane has a molecular weight of 234.71 g/mol, XLogP of 4.08, 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-trifluorobutane is sourced from PubChem (CID 86696799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).