6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate

C11H14NO2S- — CID 135724718

IUPAC6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate
SMILESCc1cc(N(C)C(=O)O)c([S-])c(C)c1C
InChIInChI=1S/C11H15NO2S/c1-6-5-9(12(4)11(13)14)10(15)8(3)7(6)2/h5,15H,1-4H3,(H,13,14)/p-1
InChIKeyWUKWDBHYIGTOOQ-UHFFFAOYSA-M
MW224.30 g/mol
LogP2.63
Rot. Bonds1

About 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate

6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate (PubChem CID 135724718) has the molecular formula C11H14NO2S- and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate.

Molecular Properties

Compound Name6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate
PubChem CID135724718
Molecular FormulaC11H14NO2S-
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate
SMILESCc1cc(N(C)C(=O)O)c([S-])c(C)c1C
InChIInChI=1S/C11H15NO2S/c1-6-5-9(12(4)11(13)14)10(15)8(3)7(6)2/h5,15H,1-4H3,(H,13,14)/p-1
InChIKeyWUKWDBHYIGTOOQ-UHFFFAOYSA-M
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid
CID 20975687
Propyl-(3,4,5-trimethylphenyl)carbamic acid
CID 53762481
Methyl-(2,3,4-trimethylphenyl)carbamic acid
CID 54477582
Methyl-(3,4,5-trimethylphenyl)carbamic acid
CID 57310686
[4-[(Dimethylamino)methyl]-3,5-dimethylphenyl]-methylcarbamic acid
CID 68130656
Sulfanylmethyl-(3,4,5-trimethylphenyl)carbamic acid
CID 88526762
(3,4-Dimethyl-2-methylsulfanylphenyl)-methylcarbamic acid
CID 151005139
Methyl-(3,4,5-triethylphenyl)carbamic acid
CID 151622553
(3,5-Ditert-butyl-4-methylphenyl)-methylcarbamic acid
CID 152755851
[4-[(Dimethylamino)methyl]-3-ethyl-5-methylphenyl]-methylcarbamic acid
CID 160893440
(3,5-Dimethyl-2-methylsulfanylphenyl)-methylcarbamic acid
CID 177740533
Methyl-(2,4,5-trimethylphenyl)carbamic acid
CID 115170749

Frequently Asked Questions

What is the IUPAC name of 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate?
The IUPAC name of 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate (CID 135724718) is 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate.
What is the SMILES notation for 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate?
The canonical SMILES for 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate is Cc1cc(N(C)C(=O)O)c([S-])c(C)c1C.
What is the InChIKey of 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate?
The InChIKey is WUKWDBHYIGTOOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15NO2S/c1-6-5-9(12(4)11(13)14)10(15)8(3)7(6)2/h5,15H,1-4H3,(H,13,14)/p-1.
What are the key properties of 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate?
6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate has a molecular weight of 224.30 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[carboxy(methyl)amino]-2,3,4-trimethylbenzenethiolate is sourced from PubChem (CID 135724718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).