butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid

C8H16O6S — CID 88605724

IUPACbutane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
SMILESCC(O)CCO.O=C(O)CC(O)C(=O)S
InChIInChI=1S/C4H6O4S.C4H10O2/c5-2(4(8)9)1-3(6)7;1-4(6)2-3-5/h2,5H,1H2,(H,6,7)(H,8,9);4-6H,2-3H2,1H3
InChIKeyHPYOGTSRHPJGMQ-UHFFFAOYSA-N
MW240.28 g/mol
LogP-0.97
Rot. Bonds5

About butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid

butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid (PubChem CID 88605724) has the molecular formula C8H16O6S and a molecular weight of 240.28 g/mol. Its IUPAC name is butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid.

Molecular Properties

Compound Namebutane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
PubChem CID88605724
Molecular FormulaC8H16O6S
Molecular Weight240.28 g/mol
Exact Mass240.07
IUPAC Namebutane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
SMILESCC(O)CCO.O=C(O)CC(O)C(=O)S
InChIInChI=1S/C4H6O4S.C4H10O2/c5-2(4(8)9)1-3(6)7;1-4(6)2-3-5/h2,5H,1H2,(H,6,7)(H,8,9);4-6H,2-3H2,1H3
InChIKeyHPYOGTSRHPJGMQ-UHFFFAOYSA-N
XLogP-0.97
TPSA115.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
The IUPAC name of butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid (CID 88605724) is butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid.
What is the SMILES notation for butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
The canonical SMILES for butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid is CC(O)CCO.O=C(O)CC(O)C(=O)S.
What is the InChIKey of butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
The InChIKey is HPYOGTSRHPJGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S.C4H10O2/c5-2(4(8)9)1-3(6)7;1-4(6)2-3-5/h2,5H,1H2,(H,6,7)(H,8,9);4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid?
butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid has a molecular weight of 240.28 g/mol, XLogP of -0.97, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid is sourced from PubChem (CID 88605724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).