2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium

C8H15O6S3Ti- — CID 90659589

IUPAC2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)C[S-].[Ti]
InChIInChI=1S/2C3H6O2S.C2H4O2S.Ti/c2*4-3(5)1-2-6;3-2(4)1-5;/h2*6H,1-2H2,(H,4,5);5H,1H2,(H,3,4);/p-1
InChIKeyGRADAJWAUAQENL-UHFFFAOYSA-M
MW351.27 g/mol
LogP0.40
Rot. Bonds5

About 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium

2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium (PubChem CID 90659589) has the molecular formula C8H15O6S3Ti- and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium
PubChem CID90659589
Molecular FormulaC8H15O6S3Ti-
Molecular Weight351.27 g/mol
Exact Mass350.95
IUPAC Name2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium
SMILESO=C(O)CCS.O=C(O)CCS.O=C(O)C[S-].[Ti]
InChIInChI=1S/2C3H6O2S.C2H4O2S.Ti/c2*4-3(5)1-2-6;3-2(4)1-5;/h2*6H,1-2H2,(H,4,5);5H,1H2,(H,3,4);/p-1
InChIKeyGRADAJWAUAQENL-UHFFFAOYSA-M
XLogP0.40
TPSA111.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium?
The IUPAC name of 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium (CID 90659589) is 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium.
What is the SMILES notation for 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium?
The canonical SMILES for 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium is O=C(O)CCS.O=C(O)CCS.O=C(O)C[S-].[Ti].
What is the InChIKey of 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium?
The InChIKey is GRADAJWAUAQENL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C3H6O2S.C2H4O2S.Ti/c2*4-3(5)1-2-6;3-2(4)1-5;/h2*6H,1-2H2,(H,4,5);5H,1H2,(H,3,4);/p-1.
What are the key properties of 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium?
2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium has a molecular weight of 351.27 g/mol, XLogP of 0.40, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoethanethiolate;bis(3-sulfanylpropanoic acid);titanium is sourced from PubChem (CID 90659589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).