3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol

C7H13F3OS — CID 116617340

IUPAC3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol
SMILESCC(O)C(C)CCSC(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-5(6(2)11)3-4-12-7(8,9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyIVMWVMYRWVMCCV-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.65
Rot. Bonds4

About 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol

3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol (PubChem CID 116617340) has the molecular formula C7H13F3OS and a molecular weight of 202.24 g/mol. Its IUPAC name is 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol.

Molecular Properties

Compound Name3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol
PubChem CID116617340
Molecular FormulaC7H13F3OS
Molecular Weight202.24 g/mol
Exact Mass202.06
IUPAC Name3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol
SMILESCC(O)C(C)CCSC(F)(F)F
InChIInChI=1S/C7H13F3OS/c1-5(6(2)11)3-4-12-7(8,9)10/h5-6,11H,3-4H2,1-2H3
InChIKeyIVMWVMYRWVMCCV-UHFFFAOYSA-N
XLogP2.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol?
The IUPAC name of 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol (CID 116617340) is 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol.
What is the SMILES notation for 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol?
The canonical SMILES for 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol is CC(O)C(C)CCSC(F)(F)F.
What is the InChIKey of 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol?
The InChIKey is IVMWVMYRWVMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3OS/c1-5(6(2)11)3-4-12-7(8,9)10/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol?
3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol has a molecular weight of 202.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(trifluoromethylsulfanyl)pentan-2-ol is sourced from PubChem (CID 116617340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).