4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol

C9H17F3OS — CID 143602658

IUPAC4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol
SMILESCC(O)CC(C)(C)SCCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(13)6-8(2,3)14-5-4-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyNJYXAUCGHWGVNZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.22
Rot. Bonds5

About 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol

4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol (PubChem CID 143602658) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol.

Molecular Properties

Compound Name4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol
PubChem CID143602658
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol
SMILESCC(O)CC(C)(C)SCCC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(13)6-8(2,3)14-5-4-9(10,11)12/h7,13H,4-6H2,1-3H3
InChIKeyNJYXAUCGHWGVNZ-UHFFFAOYSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol?
The IUPAC name of 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol (CID 143602658) is 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol.
What is the SMILES notation for 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol?
The canonical SMILES for 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol is CC(O)CC(C)(C)SCCC(F)(F)F.
What is the InChIKey of 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol?
The InChIKey is NJYXAUCGHWGVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-7(13)6-8(2,3)14-5-4-9(10,11)12/h7,13H,4-6H2,1-3H3.
What are the key properties of 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol?
4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol has a molecular weight of 230.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol is sourced from PubChem (CID 143602658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).