1-chloro-3-(trifluoromethylsulfanyl)propane

C4H6ClF3S — CID 75530009

IUPAC1-chloro-3-(trifluoromethylsulfanyl)propane
SMILESFC(F)(F)SCCCCl
InChIInChI=1S/C4H6ClF3S/c5-2-1-3-9-4(6,7)8/h1-3H2
InChIKeyJTOZSXKXZGVGCV-UHFFFAOYSA-N
MW178.61 g/mol
LogP2.87
Rot. Bonds3

About 1-chloro-3-(trifluoromethylsulfanyl)propane

1-chloro-3-(trifluoromethylsulfanyl)propane (PubChem CID 75530009) has the molecular formula C4H6ClF3S and a molecular weight of 178.61 g/mol. Its IUPAC name is 1-chloro-3-(trifluoromethylsulfanyl)propane.

Molecular Properties

Compound Name1-chloro-3-(trifluoromethylsulfanyl)propane
PubChem CID75530009
Molecular FormulaC4H6ClF3S
Molecular Weight178.61 g/mol
Exact Mass177.98
IUPAC Name1-chloro-3-(trifluoromethylsulfanyl)propane
SMILESFC(F)(F)SCCCCl
InChIInChI=1S/C4H6ClF3S/c5-2-1-3-9-4(6,7)8/h1-3H2
InChIKeyJTOZSXKXZGVGCV-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.61
LogP ≤ 52.87
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

Di(2-chloro-2-trifluoromethylethyl) sulfide
CID 13081341
2-Chloro-1-(trifluoromethylsulfanyl)pentane
CID 58019344
1-Chloro-5-(trifluoromethylsulfanyl)pentane
CID 85783141
3-Chloropropyl 3,3,3-trifluoropropyl sulfide
CID 86696794
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
3-Chloropropyl 3,3,4,4,4-pentafluorobutyl sulphide
CID 88547165
1-Chloro-4-(3,3,3-trifluoropropylsulfanyl)butane
CID 88547186
1-Chloro-1-(3,3,3-trifluoropropylsulfanyl)butane
CID 88547190
1-Chloro-4-[(trifluoromethyl)sulfanyl]butane
CID 116627917
1-Chloro-6-(trifluoromethylsulfanyl)hexane
CID 141456831

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(trifluoromethylsulfanyl)propane?
The IUPAC name of 1-chloro-3-(trifluoromethylsulfanyl)propane (CID 75530009) is 1-chloro-3-(trifluoromethylsulfanyl)propane.
What is the SMILES notation for 1-chloro-3-(trifluoromethylsulfanyl)propane?
The canonical SMILES for 1-chloro-3-(trifluoromethylsulfanyl)propane is FC(F)(F)SCCCCl.
What is the InChIKey of 1-chloro-3-(trifluoromethylsulfanyl)propane?
The InChIKey is JTOZSXKXZGVGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClF3S/c5-2-1-3-9-4(6,7)8/h1-3H2.
What are the key properties of 1-chloro-3-(trifluoromethylsulfanyl)propane?
1-chloro-3-(trifluoromethylsulfanyl)propane has a molecular weight of 178.61 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(trifluoromethylsulfanyl)propane is sourced from PubChem (CID 75530009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).