3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane

C7H12ClF3S — CID 116627937

IUPAC3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
SMILESCCC(CCl)CCSC(F)(F)F
InChIInChI=1S/C7H12ClF3S/c1-2-6(5-8)3-4-12-7(9,10)11/h6H,2-5H2,1H3
InChIKeyLGYKJMICOHJWRV-UHFFFAOYSA-N
MW220.69 g/mol
LogP3.89
Rot. Bonds5

About 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane

3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane (PubChem CID 116627937) has the molecular formula C7H12ClF3S and a molecular weight of 220.69 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane.

Molecular Properties

Compound Name3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
PubChem CID116627937
Molecular FormulaC7H12ClF3S
Molecular Weight220.69 g/mol
Exact Mass220.03
IUPAC Name3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
SMILESCCC(CCl)CCSC(F)(F)F
InChIInChI=1S/C7H12ClF3S/c1-2-6(5-8)3-4-12-7(9,10)11/h6H,2-5H2,1H3
InChIKeyLGYKJMICOHJWRV-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane?
The IUPAC name of 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane (CID 116627937) is 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane.
What is the SMILES notation for 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane?
The canonical SMILES for 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane is CCC(CCl)CCSC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane?
The InChIKey is LGYKJMICOHJWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3S/c1-2-6(5-8)3-4-12-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane?
3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane has a molecular weight of 220.69 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane is sourced from PubChem (CID 116627937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).