1,1,1-trifluoro-3-propan-2-ylsulfanylbutane

C7H13F3S — CID 59882037

IUPAC1,1,1-trifluoro-3-propan-2-ylsulfanylbutane
SMILESCC(C)SC(C)CC(F)(F)F
InChIInChI=1S/C7H13F3S/c1-5(2)11-6(3)4-7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyKAHFLUUQEQJUOH-UHFFFAOYSA-N
MW186.24 g/mol
LogP3.47
Rot. Bonds3

About 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane

1,1,1-trifluoro-3-propan-2-ylsulfanylbutane (PubChem CID 59882037) has the molecular formula C7H13F3S and a molecular weight of 186.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-propan-2-ylsulfanylbutane
PubChem CID59882037
Molecular FormulaC7H13F3S
Molecular Weight186.24 g/mol
Exact Mass186.07
IUPAC Name1,1,1-trifluoro-3-propan-2-ylsulfanylbutane
SMILESCC(C)SC(C)CC(F)(F)F
InChIInChI=1S/C7H13F3S/c1-5(2)11-6(3)4-7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyKAHFLUUQEQJUOH-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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-propan-2-ylsulfanylbutane?
The IUPAC name of 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane (CID 59882037) is 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane.
What is the SMILES notation for 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane?
The canonical SMILES for 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane is CC(C)SC(C)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane?
The InChIKey is KAHFLUUQEQJUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3S/c1-5(2)11-6(3)4-7(8,9)10/h5-6H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-3-propan-2-ylsulfanylbutane?
1,1,1-trifluoro-3-propan-2-ylsulfanylbutane has a molecular weight of 186.24 g/mol, XLogP of 3.47, 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-propan-2-ylsulfanylbutane is sourced from PubChem (CID 59882037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).