bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate

C10H14O7S2 — CID 90266289

IUPACbis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
SMILESO=C(CCS)OC(=O)CC(O)C(=O)OC(=O)CCS
InChIInChI=1S/C10H14O7S2/c11-6(10(15)17-8(13)2-4-19)5-9(14)16-7(12)1-3-18/h6,11,18-19H,1-5H2
InChIKeyBSTMGLPTSJGCQI-UHFFFAOYSA-N
MW310.35 g/mol
LogP-0.48
Rot. Bonds7

About bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate

bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate (PubChem CID 90266289) has the molecular formula C10H14O7S2 and a molecular weight of 310.35 g/mol. Its IUPAC name is bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
PubChem CID90266289
Molecular FormulaC10H14O7S2
Molecular Weight310.35 g/mol
Exact Mass310.02
IUPAC Namebis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
SMILESO=C(CCS)OC(=O)CC(O)C(=O)OC(=O)CCS
InChIInChI=1S/C10H14O7S2/c11-6(10(15)17-8(13)2-4-19)5-9(14)16-7(12)1-3-18/h6,11,18-19H,1-5H2
InChIKeyBSTMGLPTSJGCQI-UHFFFAOYSA-N
XLogP-0.48
TPSA106.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174933321
1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
CID 174624038
disodium;diacetyl 2-hydroxybutanedioate;hydride
CID 175235846
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate
CID 87390425

Frequently Asked Questions

What is the IUPAC name of bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate?
The IUPAC name of bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate (CID 90266289) is bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate is O=C(CCS)OC(=O)CC(O)C(=O)OC(=O)CCS.
What is the InChIKey of bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate?
The InChIKey is BSTMGLPTSJGCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7S2/c11-6(10(15)17-8(13)2-4-19)5-9(14)16-7(12)1-3-18/h6,11,18-19H,1-5H2.
What are the key properties of bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate?
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate has a molecular weight of 310.35 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate is sourced from PubChem (CID 90266289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).