2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum

C4H5MoO3S2- — CID 174841445

IUPAC2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum
SMILESO=C(S)CC(O)C(=O)[S-].[Mo]
InChIInChI=1S/C4H6O3S2.Mo/c5-2(4(7)9)1-3(6)8;/h2,5H,1H2,(H,6,8)(H,7,9);/p-1
InChIKeySIULFFQEZKHEAN-UHFFFAOYSA-M
MW261.16 g/mol
LogP-0.74
Rot. Bonds3

About 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum

2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum (PubChem CID 174841445) has the molecular formula C4H5MoO3S2- and a molecular weight of 261.16 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum.

Molecular Properties

Compound Name2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum
PubChem CID174841445
Molecular FormulaC4H5MoO3S2-
Molecular Weight261.16 g/mol
Exact Mass262.87
IUPAC Name2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum
SMILESO=C(S)CC(O)C(=O)[S-].[Mo]
InChIInChI=1S/C4H6O3S2.Mo/c5-2(4(7)9)1-3(6)8;/h2,5H,1H2,(H,6,8)(H,7,9);/p-1
InChIKeySIULFFQEZKHEAN-UHFFFAOYSA-M
XLogP-0.74
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum?
The IUPAC name of 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum (CID 174841445) is 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum.
What is the SMILES notation for 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum?
The canonical SMILES for 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum is O=C(S)CC(O)C(=O)[S-].[Mo].
What is the InChIKey of 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum?
The InChIKey is SIULFFQEZKHEAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O3S2.Mo/c5-2(4(7)9)1-3(6)8;/h2,5H,1H2,(H,6,8)(H,7,9);/p-1.
What are the key properties of 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum?
2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum has a molecular weight of 261.16 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-4-sulfanylbutanethioate;molybdenum is sourced from PubChem (CID 174841445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).