2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid

C10H18O4S — CID 83037924

IUPAC2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid
SMILESCCCC(SC(C)CC(=O)OC)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-5-8(10(12)13)15-7(2)6-9(11)14-3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyBOGPHEBIEAIBJS-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.92
Rot. Bonds7

About 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid

2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid (PubChem CID 83037924) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid
PubChem CID83037924
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid
SMILESCCCC(SC(C)CC(=O)OC)C(=O)O
InChIInChI=1S/C10H18O4S/c1-4-5-8(10(12)13)15-7(2)6-9(11)14-3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyBOGPHEBIEAIBJS-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pentan-2-ylsulfanylbutanedioic acid
CID 88958866
2-butan-2-ylsulfanylhexanoic acid
CID 20975706
methyl 3-hydroxy-4-methylheptanoate
CID 14280456
methyl 3-nonylsulfanylbutanoate
CID 66115524
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
ethyl 2-butan-2-ylsulfanylpentanoate
CID 83038270
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
6-methoxy-2-(1-methoxy-1-oxobutan-2-yl)sulfanyl-6-oxohexanoic acid
CID 21289812
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
2-(2-amino-3-methoxy-3-oxopropyl)sulfanylpentanoic acid
CID 83040640
2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid
CID 21262259
ethyl 2-(1-aminopropan-2-ylsulfanyl)pentanoate
CID 83038469

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid?
The IUPAC name of 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid (CID 83037924) is 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid.
What is the SMILES notation for 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid?
The canonical SMILES for 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid is CCCC(SC(C)CC(=O)OC)C(=O)O.
What is the InChIKey of 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid?
The InChIKey is BOGPHEBIEAIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-4-5-8(10(12)13)15-7(2)6-9(11)14-3/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid?
2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-4-oxobutan-2-yl)sulfanylpentanoic acid is sourced from PubChem (CID 83037924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).