2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid

C9H16O5S — CID 170838300

IUPAC2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid
SMILESCCC(CC(O)(CC(=O)O)C(=O)O)SC
InChIInChI=1S/C9H16O5S/c1-3-6(15-2)4-9(14,8(12)13)5-7(10)11/h6,14H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeySBFZOQRVQYDLJS-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.81
Rot. Bonds7

About 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid

2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid (PubChem CID 170838300) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid
PubChem CID170838300
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid
SMILESCCC(CC(O)(CC(=O)O)C(=O)O)SC
InChIInChI=1S/C9H16O5S/c1-3-6(15-2)4-9(14,8(12)13)5-7(10)11/h6,14H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeySBFZOQRVQYDLJS-UHFFFAOYSA-N
XLogP0.81
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;trihydrate
CID 175162796
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
acetic acid;azane;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrochloride
CID 173355303
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;oxovanadium
CID 174576062
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid (CID 170838300) is 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid is CCC(CC(O)(CC(=O)O)C(=O)O)SC.
What is the InChIKey of 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid?
The InChIKey is SBFZOQRVQYDLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c1-3-6(15-2)4-9(14,8(12)13)5-7(10)11/h6,14H,3-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid?
2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid has a molecular weight of 236.29 g/mol, XLogP of 0.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(2-methylsulfanylbutyl)butanedioic acid is sourced from PubChem (CID 170838300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).