2-hydroxy-2-oxoacetate;tripropylsulfanium

C11H22O4S — CID 173028379

IUPAC2-hydroxy-2-oxoacetate;tripropylsulfanium
SMILESCCC[S+](CCC)CCC.O=C([O-])C(=O)O
InChIInChI=1S/C9H21S.C2H2O4/c1-4-7-10(8-5-2)9-6-3;3-1(4)2(5)6/h4-9H2,1-3H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyJPRRDOLBFBVYJV-UHFFFAOYSA-M
MW250.36 g/mol
LogP0.66
Rot. Bonds6

About 2-hydroxy-2-oxoacetate;tripropylsulfanium

2-hydroxy-2-oxoacetate;tripropylsulfanium (PubChem CID 173028379) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;tripropylsulfanium.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;tripropylsulfanium
PubChem CID173028379
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name2-hydroxy-2-oxoacetate;tripropylsulfanium
SMILESCCC[S+](CCC)CCC.O=C([O-])C(=O)O
InChIInChI=1S/C9H21S.C2H2O4/c1-4-7-10(8-5-2)9-6-3;3-1(4)2(5)6/h4-9H2,1-3H3;(H,3,4)(H,5,6)/q+1;/p-1
InChIKeyJPRRDOLBFBVYJV-UHFFFAOYSA-M
XLogP0.66
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydroxymethanone;tripropylsulfanium
CID 88584764
ethylazanium;bis(2-hydroxy-2-oxoacetate);oxalic acid
CID 139053074
hydron;2-hydroxy-2-oxoacetate
CID 173323775
2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
azane;hydron;2-hydroxy-2-oxoacetate
CID 173005395
bis(2-hydroxy-2-oxoacetate);oxotitanium
CID 50910318
sodium;2-hydroxy-2-oxoacetate;hydrochloride
CID 141113765
lithium;2-hydroxy-2-oxoacetate;oxalic acid
CID 158730065
diethoxyphosphorylmethylazanium;2-hydroxy-2-oxoacetate
CID 66557810
tetrapotassium;butanoate
CID 140982885
diazanium;oxalate;propanoic acid
CID 172775496
potassium butanoate
CID 23677461

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;tripropylsulfanium?
The IUPAC name of 2-hydroxy-2-oxoacetate;tripropylsulfanium (CID 173028379) is 2-hydroxy-2-oxoacetate;tripropylsulfanium.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;tripropylsulfanium?
The canonical SMILES for 2-hydroxy-2-oxoacetate;tripropylsulfanium is CCC[S+](CCC)CCC.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;tripropylsulfanium?
The InChIKey is JPRRDOLBFBVYJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21S.C2H2O4/c1-4-7-10(8-5-2)9-6-3;3-1(4)2(5)6/h4-9H2,1-3H3;(H,3,4)(H,5,6)/q+1;/p-1.
What are the key properties of 2-hydroxy-2-oxoacetate;tripropylsulfanium?
2-hydroxy-2-oxoacetate;tripropylsulfanium has a molecular weight of 250.36 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;tripropylsulfanium is sourced from PubChem (CID 173028379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).