4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol

C9H17F3OS — CID 116627885

IUPAC4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
SMILESCC(C)CC(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(2)5-8(6-13)3-4-14-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyRCDYGHCAOGGDJB-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.28
Rot. Bonds6

About 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol

4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol (PubChem CID 116627885) has the molecular formula C9H17F3OS and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
PubChem CID116627885
Molecular FormulaC9H17F3OS
Molecular Weight230.29 g/mol
Exact Mass230.10
IUPAC Name4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol
SMILESCC(C)CC(CO)CCSC(F)(F)F
InChIInChI=1S/C9H17F3OS/c1-7(2)5-8(6-13)3-4-14-9(10,11)12/h7-8,13H,3-6H2,1-2H3
InChIKeyRCDYGHCAOGGDJB-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S,4R,5S)-5-methyl-4-(trifluoromethyl)thiolan-2-yl]methanol
CID 68034780
2-Ethyl-4-(trifluoromethylsulfanyl)butan-1-ol
CID 91260628
(4S,5S)-5-ethyl-3,3-difluoro-4-methylthiolan-2-ol
CID 118119213
4-Ethyl-1,1,1-trifluoro-2-methyl-5-methylsulfanylhexan-2-ol
CID 129153585
(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
(3S)-3-ethyl-1,1,1-trifluoro-4-methylsulfanylpentan-2-ol
CID 163781208
3-[(Methylsulfanyl)methyl]hexan-2-ol
CID 138402886
2,2-Difluoro-3-(thian-4-yl)propan-1-ol
CID 105450114
1,1-Difluoro-1-(thian-4-yl)propan-2-ol
CID 105450118
3,3-Difluoro-4-(thian-4-yl)butan-2-ol
CID 105464341
(5,5-Difluorothiepan-4-yl)methanol
CID 105530218

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol?
The IUPAC name of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol (CID 116627885) is 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol.
What is the SMILES notation for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol?
The canonical SMILES for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol is CC(C)CC(CO)CCSC(F)(F)F.
What is the InChIKey of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol?
The InChIKey is RCDYGHCAOGGDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3OS/c1-7(2)5-8(6-13)3-4-14-9(10,11)12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol?
4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol has a molecular weight of 230.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-ol is sourced from PubChem (CID 116627885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).