4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol

C9H17F3OS — CID 116617350

IUPAC4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol
SMILESCC(C)C(CCSC(F)(F)F)C(C)O
InChIInChI=1S/C9H17F3OS/c1-6(2)8(7(3)13)4-5-14-9(10,11)12/h6-8,13H,4-5H2,1-3H3
InChIKeyZSJPXQQCFATLTE-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.28
Rot. Bonds5

About 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol

4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol (PubChem CID 116617350) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol
PubChem CID116617350
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol
SMILESCC(C)C(CCSC(F)(F)F)C(C)O
InChIInChI=1S/C9H17F3OS/c1-6(2)8(7(3)13)4-5-14-9(10,11)12/h6-8,13H,4-5H2,1-3H3
InChIKeyZSJPXQQCFATLTE-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 91260628
(4S)-4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129153599
4-Ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129154393
4-Methyl-4-(3,3,3-trifluoropropylsulfanyl)pentan-2-ol
CID 143602658
(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol
CID 163781208
1-Tert-butylsulfanyl-5,5,5-trifluoropentan-2-ol
CID 65132760
5,5,5-Trifluoro-1-(2-methylpropylsulfanyl)pentan-2-ol
CID 65135328
1,1-Difluoro-1-(thian-4-yl)propan-2-ol
CID 105450118
4-(2,2-Difluoropropyl)thian-3-ol
CID 115020722
3-Ethyl-5-(trifluoromethylsulfanyl)pentan-2-ol
CID 116617334
2,2-Dimethyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617336
2-Methyl-6-(trifluoromethylsulfanyl)hexan-3-ol
CID 116617338

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol?
The IUPAC name of 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol (CID 116617350) is 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol.
What is the SMILES notation for 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol?
The canonical SMILES for 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol is CC(C)C(CCSC(F)(F)F)C(C)O.
What is the InChIKey of 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol?
The InChIKey is ZSJPXQQCFATLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-6(2)8(7(3)13)4-5-14-9(10,11)12/h6-8,13H,4-5H2,1-3H3.
What are the key properties of 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol?
4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol has a molecular weight of 230.29 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-ol is sourced from PubChem (CID 116617350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).