2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane

C7H13F3S — CID 123427704

IUPAC2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane
SMILESCC(C)C(C)SCC(F)(F)F
InChIInChI=1S/C7H13F3S/c1-5(2)6(3)11-4-7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyGXLLAIXECICKBY-UHFFFAOYSA-N
MW186.24 g/mol
LogP3.33
Rot. Bonds3

About 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane

2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane (PubChem CID 123427704) has the molecular formula C7H13F3S and a molecular weight of 186.24 g/mol. Its IUPAC name is 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane.

Molecular Properties

Compound Name2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane
PubChem CID123427704
Molecular FormulaC7H13F3S
Molecular Weight186.24 g/mol
Exact Mass186.07
IUPAC Name2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane
SMILESCC(C)C(C)SCC(F)(F)F
InChIInChI=1S/C7H13F3S/c1-5(2)6(3)11-4-7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyGXLLAIXECICKBY-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane?
The IUPAC name of 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane (CID 123427704) is 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane.
What is the SMILES notation for 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane?
The canonical SMILES for 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane is CC(C)C(C)SCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane?
The InChIKey is GXLLAIXECICKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3S/c1-5(2)6(3)11-4-7(8,9)10/h5-6H,4H2,1-3H3.
What are the key properties of 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane?
2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane has a molecular weight of 186.24 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,2,2-trifluoroethylsulfanyl)butane is sourced from PubChem (CID 123427704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).