2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal

C10H18O10S — CID 175142857

IUPAC2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)CSCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C4H6O4S/c7-1-3(9)5(11)6(12)4(10)2-8;5-3(6)1-9-2-4(7)8/h1,3-6,8-12H,2H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyMJWPZPWZPGZORC-UHFFFAOYSA-N
MW330.31 g/mol
LogP-3.49
Rot. Bonds9

About 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal

2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 175142857) has the molecular formula C10H18O10S and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal
PubChem CID175142857
Molecular FormulaC10H18O10S
Molecular Weight330.31 g/mol
Exact Mass330.06
IUPAC Name2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal
SMILESO=C(O)CSCC(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.C4H6O4S/c7-1-3(9)5(11)6(12)4(10)2-8;5-3(6)1-9-2-4(7)8/h1,3-6,8-12H,2H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyMJWPZPWZPGZORC-UHFFFAOYSA-N
XLogP-3.49
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.31
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal (CID 175142857) is 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal is O=C(O)CSCC(=O)O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is MJWPZPWZPGZORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.C4H6O4S/c7-1-3(9)5(11)6(12)4(10)2-8;5-3(6)1-9-2-4(7)8/h1,3-6,8-12H,2H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal?
2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 330.31 g/mol, XLogP of -3.49, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)acetic acid;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 175142857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).