6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid

C7H7NO2S — CID 91385088

IUPAC6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid
SMILES[H]/N=C1\C=CC=CC1(S)C(=O)O
InChIInChI=1S/C7H7NO2S/c8-5-3-1-2-4-7(5,11)6(9)10/h1-4,8,11H,(H,9,10)/b8-5+
InChIKeyDTQIJTVRWRSJOQ-VMPITWQZSA-N
MW169.21 g/mol
LogP0.89
Rot. Bonds1

About 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid

6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 91385088) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID91385088
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid
SMILES[H]/N=C1\C=CC=CC1(S)C(=O)O
InChIInChI=1S/C7H7NO2S/c8-5-3-1-2-4-7(5,11)6(9)10/h1-4,8,11H,(H,9,10)/b8-5+
InChIKeyDTQIJTVRWRSJOQ-VMPITWQZSA-N
XLogP0.89
TPSA61.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-imino-1-methylcyclohexa-2,4-dien-1-yl)azanium
CID 142810852
2-hydroxy-2-(6-iminocyclohexa-2,4-dien-1-yl)acetic acid
CID 154344498
CID 162328867
CID 162328867
6-imino-5-oxocyclohexa-1,3-diene-1-carboxylate
CID 5459900
3-aminooxycarbonyl-1-methylcyclopenta-2,4-diene-1-carboxylic acid
CID 121286692
2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enamide
CID 144575393
silver;azanide;benzotriazole-3a-carboxylic acid
CID 173386433
(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
CID 118457112
6-sulfonylcyclohexa-2,4-dien-1-imine
CID 141423215
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 118917157
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662

Frequently Asked Questions

What is the IUPAC name of 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid (CID 91385088) is 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid is [H]/N=C1\C=CC=CC1(S)C(=O)O.
What is the InChIKey of 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DTQIJTVRWRSJOQ-VMPITWQZSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-5-3-1-2-4-7(5,11)6(9)10/h1-4,8,11H,(H,9,10)/b8-5+.
What are the key properties of 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid?
6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 169.21 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-1-sulfanylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 91385088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).