4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane

C7H12ClF3S — CID 116617366

IUPAC4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane
SMILESCC(Cl)C(C)CCSC(F)(F)F
InChIInChI=1S/C7H12ClF3S/c1-5(6(2)8)3-4-12-7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyZEXPEODQXPKIDY-UHFFFAOYSA-N
MW220.69 g/mol
LogP3.89
Rot. Bonds4

About 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane

4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane (PubChem CID 116617366) has the molecular formula C7H12ClF3S and a molecular weight of 220.69 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane
PubChem CID116617366
Molecular FormulaC7H12ClF3S
Molecular Weight220.69 g/mol
Exact Mass220.03
IUPAC Name4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane
SMILESCC(Cl)C(C)CCSC(F)(F)F
InChIInChI=1S/C7H12ClF3S/c1-5(6(2)8)3-4-12-7(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyZEXPEODQXPKIDY-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Related Compounds

4-chloro-1-(trifluoromethylsulfanyl)pentane
CID 116617359
4-methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617352
(3S)-3-amino-5-(trifluoromethylsulfanyl)pentan-2-one
CID 143500605
3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
CID 116627937
1,2-bis(trifluoromethylsulfanyl)ethane
CID 154097976
1-(trifluoromethylsulfanyl)pentan-3-amine
CID 116627767
6-(trifluoromethylsulfanyl)hexan-2-amine
CID 116627201
methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
CID 11127699
N-ethyl-4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
CID 116616698
3-methyl-N-(2-methylpropyl)-5-(trifluoromethylsulfanyl)pentan-1-amine
CID 116628142
N-ethyl-4-methyl-6-(trifluoromethylsulfanyl)hexan-2-amine
CID 116627257
3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
CID 116627967

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane?
The IUPAC name of 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane (CID 116617366) is 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane.
What is the SMILES notation for 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane?
The canonical SMILES for 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane is CC(Cl)C(C)CCSC(F)(F)F.
What is the InChIKey of 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane?
The InChIKey is ZEXPEODQXPKIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3S/c1-5(6(2)8)3-4-12-7(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane?
4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane has a molecular weight of 220.69 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(trifluoromethylsulfanyl)pentane is sourced from PubChem (CID 116617366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).