benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate

C14H17F3O2S — CID 162538823

IUPACbenzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate
SMILESCC(C)CC(SC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F3O2S/c1-10(2)8-12(20-14(15,16)17)13(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyOKUTWLQBZUDMTN-UHFFFAOYSA-N
MW306.35 g/mol
LogP4.40
Rot. Bonds6

About benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate

benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate (PubChem CID 162538823) has the molecular formula C14H17F3O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate
PubChem CID162538823
Molecular FormulaC14H17F3O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Namebenzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate
SMILESCC(C)CC(SC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17F3O2S/c1-10(2)8-12(20-14(15,16)17)13(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
InChIKeyOKUTWLQBZUDMTN-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
ethyl 3-phenyl-2-(trifluoromethylsulfanyl)propanoate
CID 132505525
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate?
The IUPAC name of benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate (CID 162538823) is benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate.
What is the SMILES notation for benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate?
The canonical SMILES for benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate is CC(C)CC(SC(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate?
The InChIKey is OKUTWLQBZUDMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2S/c1-10(2)8-12(20-14(15,16)17)13(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3.
What are the key properties of benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate?
benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate has a molecular weight of 306.35 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-(trifluoromethylsulfanyl)pentanoate is sourced from PubChem (CID 162538823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).