3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid

C11H18O9S3 — CID 23181602

IUPAC3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid
SMILESO=C(O)C(S)C(C(S)C(=O)O)(C(S)C(=O)O)C(CO)(CO)CO
InChIInChI=1S/C11H18O9S3/c12-1-10(2-13,3-14)11(4(21)7(15)16,5(22)8(17)18)6(23)9(19)20/h4-6,12-14,21-23H,1-3H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyASLXTSAOPYKQQT-UHFFFAOYSA-N
MW390.46 g/mol
LogP-1.91
Rot. Bonds10

About 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid

3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid (PubChem CID 23181602) has the molecular formula C11H18O9S3 and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid.

Molecular Properties

Compound Name3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid
PubChem CID23181602
Molecular FormulaC11H18O9S3
Molecular Weight390.46 g/mol
Exact Mass390.01
IUPAC Name3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid
SMILESO=C(O)C(S)C(C(S)C(=O)O)(C(S)C(=O)O)C(CO)(CO)CO
InChIInChI=1S/C11H18O9S3/c12-1-10(2-13,3-14)11(4(21)7(15)16,5(22)8(17)18)6(23)9(19)20/h4-6,12-14,21-23H,1-3H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyASLXTSAOPYKQQT-UHFFFAOYSA-N
XLogP-1.91
TPSA172.59 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 5-1.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid with MolForge

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Related Compounds

4-amino-3,3-dimethyl-2-sulfanylbutanoic acid
CID 154153268
2-amino-5,6-dihydroxy-3-sulfanylhexanoic acid
CID 174609616
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3,3-tetrakis(sulfanyl)propanoic acid
CID 86747667
2,4-bis(sulfanyl)-3-(2-sulfanylethoxy)-3-(sulfanylmethyl)pentanedioic acid
CID 54266084
2-amino-2-propyl-3-sulfanylbutanedioic acid
CID 89375735
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
CID 173449668
(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
CID 45122523
(2S)-2-amino-3-sulfanylpropanoic acid;2,2-bis(hydroxymethyl)propane-1,3-diol
CID 157271832
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
CID 173032701
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
CID 159577471
(5R)-2-amino-3-methyl-5-sulfanylhexanoic acid
CID 88951823
sodium 2,3-bis(sulfanyl)butanedioic acid
CID 24812346

Frequently Asked Questions

What is the IUPAC name of 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid?
The IUPAC name of 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid (CID 23181602) is 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid.
What is the SMILES notation for 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid?
The canonical SMILES for 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid is O=C(O)C(S)C(C(S)C(=O)O)(C(S)C(=O)O)C(CO)(CO)CO.
What is the InChIKey of 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid?
The InChIKey is ASLXTSAOPYKQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O9S3/c12-1-10(2-13,3-14)11(4(21)7(15)16,5(22)8(17)18)6(23)9(19)20/h4-6,12-14,21-23H,1-3H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid?
3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid has a molecular weight of 390.46 g/mol, XLogP of -1.91, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxy(sulfanyl)methyl]-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,4-bis(sulfanyl)pentanedioic acid is sourced from PubChem (CID 23181602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).