4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane

C7H10ClF5S — CID 88547165

IUPAC4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane
SMILESFC(F)(F)C(F)(F)CCSCCCCl
InChIInChI=1S/C7H10ClF5S/c8-3-1-4-14-5-2-6(9,10)7(11,12)13/h1-5H2
InChIKeyRWIHJUGUAICUMT-UHFFFAOYSA-N
MW256.67 g/mol
LogP3.94
Rot. Bonds6

About 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane

4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane (PubChem CID 88547165) has the molecular formula C7H10ClF5S and a molecular weight of 256.67 g/mol. Its IUPAC name is 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane.

Molecular Properties

Compound Name4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane
PubChem CID88547165
Molecular FormulaC7H10ClF5S
Molecular Weight256.67 g/mol
Exact Mass256.01
IUPAC Name4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane
SMILESFC(F)(F)C(F)(F)CCSCCCCl
InChIInChI=1S/C7H10ClF5S/c8-3-1-4-14-5-2-6(9,10)7(11,12)13/h1-5H2
InChIKeyRWIHJUGUAICUMT-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane?
The IUPAC name of 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane (CID 88547165) is 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane.
What is the SMILES notation for 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane?
The canonical SMILES for 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane is FC(F)(F)C(F)(F)CCSCCCCl.
What is the InChIKey of 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane?
The InChIKey is RWIHJUGUAICUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClF5S/c8-3-1-4-14-5-2-6(9,10)7(11,12)13/h1-5H2.
What are the key properties of 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane?
4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane has a molecular weight of 256.67 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfanyl)-1,1,1,2,2-pentafluorobutane is sourced from PubChem (CID 88547165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).