methylsulfanylmethanetricarboxylic acid

C5H6O6S — CID 119096523

IUPACmethylsulfanylmethanetricarboxylic acid
SMILESCSC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C5H6O6S/c1-12-5(2(6)7,3(8)9)4(10)11/h1H3,(H,6,7)(H,8,9)(H,10,11)
InChIKeyFLKUAVGJQPUPAM-UHFFFAOYSA-N
MW194.16 g/mol
LogP-0.66
Rot. Bonds4

About methylsulfanylmethanetricarboxylic acid

methylsulfanylmethanetricarboxylic acid (PubChem CID 119096523) has the molecular formula C5H6O6S and a molecular weight of 194.16 g/mol. Its IUPAC name is methylsulfanylmethanetricarboxylic acid.

Molecular Properties

Compound Namemethylsulfanylmethanetricarboxylic acid
PubChem CID119096523
Molecular FormulaC5H6O6S
Molecular Weight194.16 g/mol
Exact Mass193.99
IUPAC Namemethylsulfanylmethanetricarboxylic acid
SMILESCSC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C5H6O6S/c1-12-5(2(6)7,3(8)9)4(10)11/h1H3,(H,6,7)(H,8,9)(H,10,11)
InChIKeyFLKUAVGJQPUPAM-UHFFFAOYSA-N
XLogP-0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-methylsulfanylbutanoic acid
CID 61343113
2-methylsulfanylpropane-1,2,3-tricarboxylic acid
CID 20771442
2-methylsulfanyl-2-propylpentanoic acid
CID 61343115
2,2-dimethylpropanoic acid
CID 87781698
2-(2-carboxypropan-2-yldisulfanyl)-2-methylpropanoic acid
CID 5257135
2-amino-2-methylsulfanylpentanoic acid
CID 175192194
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
4-methoxy-2,4-dimethyl-2-methylsulfanylpentanoic acid
CID 114989365
3,3,3-trideuterio-2-hydroxy-2-(trideuteriomethyl)propanoic acid
CID 10486812
hydrogen peroxide;methylsulfanylmethane
CID 159059771

Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethanetricarboxylic acid?
The IUPAC name of methylsulfanylmethanetricarboxylic acid (CID 119096523) is methylsulfanylmethanetricarboxylic acid.
What is the SMILES notation for methylsulfanylmethanetricarboxylic acid?
The canonical SMILES for methylsulfanylmethanetricarboxylic acid is CSC(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of methylsulfanylmethanetricarboxylic acid?
The InChIKey is FLKUAVGJQPUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O6S/c1-12-5(2(6)7,3(8)9)4(10)11/h1H3,(H,6,7)(H,8,9)(H,10,11).
What are the key properties of methylsulfanylmethanetricarboxylic acid?
methylsulfanylmethanetricarboxylic acid has a molecular weight of 194.16 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethanetricarboxylic acid is sourced from PubChem (CID 119096523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).