2-methylsulfanylpropane-1,2,3-tricarboxylic acid

C7H10O6S — CID 20771442

IUPAC2-methylsulfanylpropane-1,2,3-tricarboxylic acid
SMILESCSC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O6S/c1-14-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyVWGTVNJIZFLVPW-UHFFFAOYSA-N
MW222.22 g/mol
LogP0.12
Rot. Bonds6

About 2-methylsulfanylpropane-1,2,3-tricarboxylic acid

2-methylsulfanylpropane-1,2,3-tricarboxylic acid (PubChem CID 20771442) has the molecular formula C7H10O6S and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-methylsulfanylpropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-methylsulfanylpropane-1,2,3-tricarboxylic acid
PubChem CID20771442
Molecular FormulaC7H10O6S
Molecular Weight222.22 g/mol
Exact Mass222.02
IUPAC Name2-methylsulfanylpropane-1,2,3-tricarboxylic acid
SMILESCSC(CC(=O)O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O6S/c1-14-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyVWGTVNJIZFLVPW-UHFFFAOYSA-N
XLogP0.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-methylsulfanylbutanoic acid
CID 61343113
2-methylsulfanyl-2-propylpentanoic acid
CID 61343115
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
methylsulfanylmethanetricarboxylic acid
CID 119096523
dialuminum;2-hydroxypropane-1,2,3-tricarboxylic acid;tris(oxygen(2-))
CID 161103726
zinc;2-hydroxypropane-1,2,3-tricarboxylic acid;oxygen(2-)
CID 155051192
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-methylsulfanylpropane-1,2,3-tricarboxylic acid (CID 20771442) is 2-methylsulfanylpropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-methylsulfanylpropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-methylsulfanylpropane-1,2,3-tricarboxylic acid is CSC(CC(=O)O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-methylsulfanylpropane-1,2,3-tricarboxylic acid?
The InChIKey is VWGTVNJIZFLVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6S/c1-14-7(6(12)13,2-4(8)9)3-5(10)11/h2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-methylsulfanylpropane-1,2,3-tricarboxylic acid?
2-methylsulfanylpropane-1,2,3-tricarboxylic acid has a molecular weight of 222.22 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 20771442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).