4-amino-3-methoxy-5-sulfanylbenzoic acid

C8H9NO3S — CID 23091979

IUPAC4-amino-3-methoxy-5-sulfanylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(S)c1N
InChIInChI=1S/C8H9NO3S/c1-12-5-2-4(8(10)11)3-6(13)7(5)9/h2-3,13H,9H2,1H3,(H,10,11)
InChIKeyQOYSPWLJTVJIAP-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.26
Rot. Bonds2

About 4-amino-3-methoxy-5-sulfanylbenzoic acid

4-amino-3-methoxy-5-sulfanylbenzoic acid (PubChem CID 23091979) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is 4-amino-3-methoxy-5-sulfanylbenzoic acid.

Molecular Properties

Compound Name4-amino-3-methoxy-5-sulfanylbenzoic acid
PubChem CID23091979
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name4-amino-3-methoxy-5-sulfanylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(S)c1N
InChIInChI=1S/C8H9NO3S/c1-12-5-2-4(8(10)11)3-6(13)7(5)9/h2-3,13H,9H2,1H3,(H,10,11)
InChIKeyQOYSPWLJTVJIAP-UHFFFAOYSA-N
XLogP1.26
TPSA72.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(difluoromethoxy)-5-sulfanylbenzoic acid
CID 142320411
4-amino-3-[(Z)-2-aminoprop-1-enyl]-5-methoxybenzoic acid;ethane
CID 156872566
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3,5-dimethoxy-4-(111C)methylidyneazaniumylbenzoic acid
CID 177120819
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzoic acid
CID 169264781
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4,9-dimethoxyphenazine-2,7-dicarboxylic acid
CID 146380937
1-(4-amino-3-methoxy-5-methylphenyl)ethanone
CID 54447839
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-5-sulfanylbenzoic acid?
The IUPAC name of 4-amino-3-methoxy-5-sulfanylbenzoic acid (CID 23091979) is 4-amino-3-methoxy-5-sulfanylbenzoic acid.
What is the SMILES notation for 4-amino-3-methoxy-5-sulfanylbenzoic acid?
The canonical SMILES for 4-amino-3-methoxy-5-sulfanylbenzoic acid is COc1cc(C(=O)O)cc(S)c1N.
What is the InChIKey of 4-amino-3-methoxy-5-sulfanylbenzoic acid?
The InChIKey is QOYSPWLJTVJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-12-5-2-4(8(10)11)3-6(13)7(5)9/h2-3,13H,9H2,1H3,(H,10,11).
What are the key properties of 4-amino-3-methoxy-5-sulfanylbenzoic acid?
4-amino-3-methoxy-5-sulfanylbenzoic acid has a molecular weight of 199.23 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-5-sulfanylbenzoic acid is sourced from PubChem (CID 23091979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).