1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane

C5H9F3S — CID 20746378

IUPAC1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane
SMILESCSCC(C)C(F)(F)F
InChIInChI=1S/C5H9F3S/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3
InChIKeyUNMMXOOCCJYLJJ-UHFFFAOYSA-N
MW158.19 g/mol
LogP2.55
Rot. Bonds2

About 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane

1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane (PubChem CID 20746378) has the molecular formula C5H9F3S and a molecular weight of 158.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane
PubChem CID20746378
Molecular FormulaC5H9F3S
Molecular Weight158.19 g/mol
Exact Mass158.04
IUPAC Name1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane
SMILESCSCC(C)C(F)(F)F
InChIInChI=1S/C5H9F3S/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3
InChIKeyUNMMXOOCCJYLJJ-UHFFFAOYSA-N
XLogP2.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4,4-Trifluorobutyl methyl sulfide
CID 89333965
Butane, 1-[(trifluoromethyl)thio]-
CID 544786
2-Methyl-2-(2,2,2-trifluoroethylsulfanyl)propane
CID 12701497
2-Methyl-1-(trifluoromethylsulfanyl)propane
CID 22015920
1,1,1-Trifluoro-4-methylsulfanylpentane
CID 23568574
1-(2,2-Difluoroethylsulfanyl)butane
CID 53744485
1-(Trifluoromethylsulfanyl)propane
CID 53807921
1-(2,2,2-Trifluoroethylsulfanyl)butane
CID 53851116
Butyl(difluoromethyl) sulfide
CID 53901942
Ethane;1,1,1-trifluoro-2-methylsulfanylpropane
CID 54001093
1-(Trifluoromethylsulfanyl)pentane
CID 54204196
3-Ethylsulfanyl-1,1,1-trifluoropropane
CID 59154834

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane?
The IUPAC name of 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane (CID 20746378) is 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane.
What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane?
The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane is CSCC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane?
The InChIKey is UNMMXOOCCJYLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3S/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane?
1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane has a molecular weight of 158.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methyl-3-methylsulfanylpropane is sourced from PubChem (CID 20746378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).