1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane

C7H12ClF3S — CID 88547190

IUPAC1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane
SMILESCCCC(Cl)SCCC(F)(F)F
InChIInChI=1S/C7H12ClF3S/c1-2-3-6(8)12-5-4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyQSULHLABCFIPSF-UHFFFAOYSA-N
MW220.69 g/mol
LogP4.04
Rot. Bonds5

About 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane

1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane (PubChem CID 88547190) has the molecular formula C7H12ClF3S and a molecular weight of 220.69 g/mol. Its IUPAC name is 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane.

Molecular Properties

Compound Name1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane
PubChem CID88547190
Molecular FormulaC7H12ClF3S
Molecular Weight220.69 g/mol
Exact Mass220.03
IUPAC Name1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane
SMILESCCCC(Cl)SCCC(F)(F)F
InChIInChI=1S/C7H12ClF3S/c1-2-3-6(8)12-5-4-7(9,10)11/h6H,2-5H2,1H3
InChIKeyQSULHLABCFIPSF-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.69
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane?
The IUPAC name of 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane (CID 88547190) is 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane.
What is the SMILES notation for 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane?
The canonical SMILES for 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane is CCCC(Cl)SCCC(F)(F)F.
What is the InChIKey of 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane?
The InChIKey is QSULHLABCFIPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3S/c1-2-3-6(8)12-5-4-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane?
1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane has a molecular weight of 220.69 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(3,3,3-trifluoropropylsulfanyl)butane is sourced from PubChem (CID 88547190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).