4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane

C7H12ClF3S — CID 88547152

IUPAC4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane
SMILESFC(F)(F)CCCSCCCCl
InChIInChI=1S/C7H12ClF3S/c8-4-2-6-12-5-1-3-7(9,10)11/h1-6H2
InChIKeyVFDWSIUXMSYJOY-UHFFFAOYSA-N
MW220.69 g/mol
LogP3.69
Rot. Bonds6

About 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane

4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane (PubChem CID 88547152) has the molecular formula C7H12ClF3S and a molecular weight of 220.69 g/mol. Its IUPAC name is 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane
PubChem CID88547152
Molecular FormulaC7H12ClF3S
Molecular Weight220.69 g/mol
Exact Mass220.03
IUPAC Name4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane
SMILESFC(F)(F)CCCSCCCCl
InChIInChI=1S/C7H12ClF3S/c8-4-2-6-12-5-1-3-7(9,10)11/h1-6H2
InChIKeyVFDWSIUXMSYJOY-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.69
LogP ≤ 53.69
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-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane?
The IUPAC name of 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane (CID 88547152) is 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane.
What is the SMILES notation for 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane?
The canonical SMILES for 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane is FC(F)(F)CCCSCCCCl.
What is the InChIKey of 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane?
The InChIKey is VFDWSIUXMSYJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3S/c8-4-2-6-12-5-1-3-7(9,10)11/h1-6H2.
What are the key properties of 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane?
4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane has a molecular weight of 220.69 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfanyl)-1,1,1-trifluorobutane is sourced from PubChem (CID 88547152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).