2-(2-methylsulfanylethyl)propanedioic acid

C6H10O4S — CID 87755273

IUPAC2-(2-methylsulfanylethyl)propanedioic acid
SMILESCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C6H10O4S/c1-11-3-2-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyBKVYLPRPUSCGNR-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.52
Rot. Bonds5

About 2-(2-methylsulfanylethyl)propanedioic acid

2-(2-methylsulfanylethyl)propanedioic acid (PubChem CID 87755273) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-(2-methylsulfanylethyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-methylsulfanylethyl)propanedioic acid
PubChem CID87755273
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2-(2-methylsulfanylethyl)propanedioic acid
SMILESCSCCC(C(=O)O)C(=O)O
InChIInChI=1S/C6H10O4S/c1-11-3-2-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyBKVYLPRPUSCGNR-UHFFFAOYSA-N
XLogP0.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methylsulfanylethyl)propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
2-hydroxy-4-methylsulfanylbutanoic acid;bis(nickel(2+))
CID 46207063
2-hydroxy-4-methylsulfanylbutanoic acid;manganese
CID 174627815
bis([(1S)-1-carboxy-3-methylsulfanylpropyl]azanide);platinum(2+)
CID 172761205
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
lithium [(1S)-1-carboxy-3-methylsulfanylpropyl]azanide
CID 175914982
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethyl)propanedioic acid?
The IUPAC name of 2-(2-methylsulfanylethyl)propanedioic acid (CID 87755273) is 2-(2-methylsulfanylethyl)propanedioic acid.
What is the SMILES notation for 2-(2-methylsulfanylethyl)propanedioic acid?
The canonical SMILES for 2-(2-methylsulfanylethyl)propanedioic acid is CSCCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylsulfanylethyl)propanedioic acid?
The InChIKey is BKVYLPRPUSCGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-11-3-2-4(5(7)8)6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-(2-methylsulfanylethyl)propanedioic acid?
2-(2-methylsulfanylethyl)propanedioic acid has a molecular weight of 178.21 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethyl)propanedioic acid is sourced from PubChem (CID 87755273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).