1-chloro-4-(trifluoromethylsulfanyl)butane

C5H8ClF3S — CID 116627917

IUPAC1-chloro-4-(trifluoromethylsulfanyl)butane
SMILESFC(F)(F)SCCCCCl
InChIInChI=1S/C5H8ClF3S/c6-3-1-2-4-10-5(7,8)9/h1-4H2
InChIKeyVRPNZEIRRJEMAN-UHFFFAOYSA-N
MW192.63 g/mol
LogP3.26
Rot. Bonds4

About 1-chloro-4-(trifluoromethylsulfanyl)butane

1-chloro-4-(trifluoromethylsulfanyl)butane (PubChem CID 116627917) has the molecular formula C5H8ClF3S and a molecular weight of 192.63 g/mol. Its IUPAC name is 1-chloro-4-(trifluoromethylsulfanyl)butane.

Molecular Properties

Compound Name1-chloro-4-(trifluoromethylsulfanyl)butane
PubChem CID116627917
Molecular FormulaC5H8ClF3S
Molecular Weight192.63 g/mol
Exact Mass192.00
IUPAC Name1-chloro-4-(trifluoromethylsulfanyl)butane
SMILESFC(F)(F)SCCCCCl
InChIInChI=1S/C5H8ClF3S/c6-3-1-2-4-10-5(7,8)9/h1-4H2
InChIKeyVRPNZEIRRJEMAN-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.63
LogP ≤ 53.26
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-Chloro-1-(trifluoromethylsulfanyl)hexane
CID 134934869
1-Chloro-2-(trifluoromethylsulfanyl)hexane
CID 134995528
Pentane, 5-[(4-chlorobutyl)thio]-1,1,1,2,2-pentafluoro-
CID 21703587
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-Chlorobutyl 4,4,4-trifluorobutyl sulphide
CID 86696799
3-Chloropropyl 4,4,4-trifluorobutyl sulphide
CID 88547152
5-(3-Chloropropylsulfanyl)-1,1,1-trifluoropentane
CID 88547154

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(trifluoromethylsulfanyl)butane?
The IUPAC name of 1-chloro-4-(trifluoromethylsulfanyl)butane (CID 116627917) is 1-chloro-4-(trifluoromethylsulfanyl)butane.
What is the SMILES notation for 1-chloro-4-(trifluoromethylsulfanyl)butane?
The canonical SMILES for 1-chloro-4-(trifluoromethylsulfanyl)butane is FC(F)(F)SCCCCCl.
What is the InChIKey of 1-chloro-4-(trifluoromethylsulfanyl)butane?
The InChIKey is VRPNZEIRRJEMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3S/c6-3-1-2-4-10-5(7,8)9/h1-4H2.
What are the key properties of 1-chloro-4-(trifluoromethylsulfanyl)butane?
1-chloro-4-(trifluoromethylsulfanyl)butane has a molecular weight of 192.63 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(trifluoromethylsulfanyl)butane is sourced from PubChem (CID 116627917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).