5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid

C13H24O3S — CID 89228319

IUPAC5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid
SMILESCCC(CC)(CC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24O3S/c1-6-13(7-2,11(15)16)8-10(14)9-17-12(3,4)5/h6-9H2,1-5H3,(H,15,16)
InChIKeyLWEXROGCKALYRL-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.37
Rot. Bonds7

About 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid

5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid (PubChem CID 89228319) has the molecular formula C13H24O3S and a molecular weight of 260.40 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid.

Molecular Properties

Compound Name5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid
PubChem CID89228319
Molecular FormulaC13H24O3S
Molecular Weight260.40 g/mol
Exact Mass260.14
IUPAC Name5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid
SMILESCCC(CC)(CC(=O)CSC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24O3S/c1-6-13(7-2,11(15)16)8-10(14)9-17-12(3,4)5/h6-9H2,1-5H3,(H,15,16)
InChIKeyLWEXROGCKALYRL-UHFFFAOYSA-N
XLogP3.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethyl-2-hydroxybutyl)sulfanyl-2-methylpropanoic acid
CID 114491469
azane;2,2-diethylbutanoic acid
CID 173369262
acetic acid;2,2-diethylbutanoic acid
CID 162011618
2-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223331
1-tert-butylsulfanyl-5,5-dimethylhexan-2-one
CID 65133303
2-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpropanoic acid
CID 79015410
2-(3,3-diethoxypropylsulfanyl)-2-methylpropanoic acid
CID 81223425
2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
CID 107421591
2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
CID 43437398
2-[2-(butylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 79015465
2,2-diethyl-4-[ethyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 43437635
2-methyl-2-(2-methylpentylsulfanyl)propanoic acid
CID 81223418

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid?
The IUPAC name of 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid (CID 89228319) is 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid.
What is the SMILES notation for 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid?
The canonical SMILES for 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid is CCC(CC)(CC(=O)CSC(C)(C)C)C(=O)O.
What is the InChIKey of 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid?
The InChIKey is LWEXROGCKALYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3S/c1-6-13(7-2,11(15)16)8-10(14)9-17-12(3,4)5/h6-9H2,1-5H3,(H,15,16).
What are the key properties of 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid?
5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid has a molecular weight of 260.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-2,2-diethyl-4-oxopentanoic acid is sourced from PubChem (CID 89228319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).