3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid

C9H11NO3S — CID 125449010

IUPAC3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
SMILESCS(C)(=O)=Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO3S/c1-14(2,13)10-8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyNDOGCOFSQDGCLS-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.74
Rot. Bonds2

About 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid

3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid (PubChem CID 125449010) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
PubChem CID125449010
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid
SMILESCS(C)(=O)=Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H11NO3S/c1-14(2,13)10-8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyNDOGCOFSQDGCLS-UHFFFAOYSA-N
XLogP1.74
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The IUPAC name of 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid (CID 125449010) is 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The canonical SMILES for 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid is CS(C)(=O)=Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
The InChIKey is NDOGCOFSQDGCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-14(2,13)10-8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12).
What are the key properties of 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid?
3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]benzoic acid is sourced from PubChem (CID 125449010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).