5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol

C9H17F3OS — CID 65135328

IUPAC5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol
SMILESCC(C)CSCC(O)CCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(2)5-14-6-8(13)3-4-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyZSPJEEZLQTZWFN-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.08
Rot. Bonds6

About 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol

5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol (PubChem CID 65135328) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol
PubChem CID65135328
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol
SMILESCC(C)CSCC(O)CCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(2)5-14-6-8(13)3-4-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyZSPJEEZLQTZWFN-UHFFFAOYSA-N
XLogP3.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol?
The IUPAC name of 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol (CID 65135328) is 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol.
What is the SMILES notation for 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol?
The canonical SMILES for 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol is CC(C)CSCC(O)CCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol?
The InChIKey is ZSPJEEZLQTZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-7(2)5-14-6-8(13)3-4-9(10,11)12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol?
5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol has a molecular weight of 230.29 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol is sourced from PubChem (CID 65135328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).