3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane

C6H10ClF3S — CID 86696794

IUPAC3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane
SMILESFC(F)(F)CCSCCCCl
InChIInChI=1S/C6H10ClF3S/c7-3-1-4-11-5-2-6(8,9)10/h1-5H2
InChIKeyKBHHJYSBRGFZNS-UHFFFAOYSA-N
MW206.66 g/mol
LogP3.30
Rot. Bonds5

About 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane

3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane (PubChem CID 86696794) has the molecular formula C6H10ClF3S and a molecular weight of 206.66 g/mol. Its IUPAC name is 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane.

Molecular Properties

Compound Name3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane
PubChem CID86696794
Molecular FormulaC6H10ClF3S
Molecular Weight206.66 g/mol
Exact Mass206.01
IUPAC Name3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane
SMILESFC(F)(F)CCSCCCCl
InChIInChI=1S/C6H10ClF3S/c7-3-1-4-11-5-2-6(8,9)10/h1-5H2
InChIKeyKBHHJYSBRGFZNS-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.66
LogP ≤ 53.30
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 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane?
The IUPAC name of 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane (CID 86696794) is 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane.
What is the SMILES notation for 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane?
The canonical SMILES for 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane is FC(F)(F)CCSCCCCl.
What is the InChIKey of 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane?
The InChIKey is KBHHJYSBRGFZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClF3S/c7-3-1-4-11-5-2-6(8,9)10/h1-5H2.
What are the key properties of 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane?
3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane has a molecular weight of 206.66 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropylsulfanyl)-1,1,1-trifluoropropane is sourced from PubChem (CID 86696794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).