1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane

C6H11F3S — CID 90938756

IUPAC1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane
SMILESCSCC(C)CC(F)(F)F
InChIInChI=1S/C6H11F3S/c1-5(4-10-2)3-6(7,8)9/h5H,3-4H2,1-2H3
InChIKeySVKPYYSFNHCLPX-UHFFFAOYSA-N
MW172.21 g/mol
LogP2.94
Rot. Bonds3

About 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane

1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane (PubChem CID 90938756) has the molecular formula C6H11F3S and a molecular weight of 172.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane
PubChem CID90938756
Molecular FormulaC6H11F3S
Molecular Weight172.21 g/mol
Exact Mass172.05
IUPAC Name1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane
SMILESCSCC(C)CC(F)(F)F
InChIInChI=1S/C6H11F3S/c1-5(4-10-2)3-6(7,8)9/h5H,3-4H2,1-2H3
InChIKeySVKPYYSFNHCLPX-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane?
The IUPAC name of 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane (CID 90938756) is 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane is CSCC(C)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane?
The InChIKey is SVKPYYSFNHCLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3S/c1-5(4-10-2)3-6(7,8)9/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane?
1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane has a molecular weight of 172.21 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-4-methylsulfanylbutane is sourced from PubChem (CID 90938756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).