2-methyl-2-(2-sulfanylethyl)propanedioic acid

C6H10O4S — CID 87653761

IUPAC2-methyl-2-(2-sulfanylethyl)propanedioic acid
SMILESCC(CCS)(C(=O)O)C(=O)O
InChIInChI=1S/C6H10O4S/c1-6(2-3-11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyMBEFAPOSQLAROK-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.48
Rot. Bonds4

About 2-methyl-2-(2-sulfanylethyl)propanedioic acid

2-methyl-2-(2-sulfanylethyl)propanedioic acid (PubChem CID 87653761) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-methyl-2-(2-sulfanylethyl)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(2-sulfanylethyl)propanedioic acid
PubChem CID87653761
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2-methyl-2-(2-sulfanylethyl)propanedioic acid
SMILESCC(CCS)(C(=O)O)C(=O)O
InChIInChI=1S/C6H10O4S/c1-6(2-3-11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyMBEFAPOSQLAROK-UHFFFAOYSA-N
XLogP0.48
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-sulfanylethyl)propanedioic acid?
The IUPAC name of 2-methyl-2-(2-sulfanylethyl)propanedioic acid (CID 87653761) is 2-methyl-2-(2-sulfanylethyl)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(2-sulfanylethyl)propanedioic acid?
The canonical SMILES for 2-methyl-2-(2-sulfanylethyl)propanedioic acid is CC(CCS)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-sulfanylethyl)propanedioic acid?
The InChIKey is MBEFAPOSQLAROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-6(2-3-11,4(7)8)5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-methyl-2-(2-sulfanylethyl)propanedioic acid?
2-methyl-2-(2-sulfanylethyl)propanedioic acid has a molecular weight of 178.21 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-sulfanylethyl)propanedioic acid is sourced from PubChem (CID 87653761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).