2-(2-methylsulfanylethyl)butanedioic acid

C7H12O4S — CID 91591111

IUPAC2-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyCSFMDUBGIQISNL-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.92
Rot. Bonds6

About 2-(2-methylsulfanylethyl)butanedioic acid

2-(2-methylsulfanylethyl)butanedioic acid (PubChem CID 91591111) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)butanedioic acid
PubChem CID91591111
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-(2-methylsulfanylethyl)butanedioic acid
SMILESCSCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyCSFMDUBGIQISNL-UHFFFAOYSA-N
XLogP0.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4-methylsulfanylbutanoic acid
CID 55297456
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
2-[2-(2-methylprop-2-enoylsulfanyl)ethyl]butanedioic acid
CID 175327355
hexane-1,2,5-tricarboxylic acid
CID 14251275
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-(2-methylsulfanylethyl)-4-oxohex-5-enoic acid
CID 162020373
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
2-(2-trimethoxysilylethyl)butanedioic acid
CID 142550319
2-(2-methoxyethyl)butanedioic acid
CID 13255587
2-(3,3-dimethylbutyl)butanedioic acid
CID 87993022
2-(5-methylhexyl)butanedioic acid
CID 174966499
2-hydroxy-4-methylsulfanylbutanoic acid;bis(nickel(2+))
CID 46207063

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)butanedioic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)butanedioic acid (CID 91591111) is 2-(2-methylsulfanylethyl)butanedioic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)butanedioic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)butanedioic acid is CSCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethyl)butanedioic acid?
The InChIKey is CSFMDUBGIQISNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-methylsulfanylethyl)butanedioic acid?
2-(2-methylsulfanylethyl)butanedioic acid has a molecular weight of 192.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)butanedioic acid is sourced from PubChem (CID 91591111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).