3-(ethylsulfanylamino)-4-hydroxybenzoic acid

C9H11NO3S — CID 152581064

IUPAC3-(ethylsulfanylamino)-4-hydroxybenzoic acid
SMILESCCSNc1cc(C(=O)O)ccc1O
InChIInChI=1S/C9H11NO3S/c1-2-14-10-7-5-6(9(12)13)3-4-8(7)11/h3-5,10-11H,2H2,1H3,(H,12,13)
InChIKeyYTMFOPMCCMEKLU-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.17
Rot. Bonds4

About 3-(ethylsulfanylamino)-4-hydroxybenzoic acid

3-(ethylsulfanylamino)-4-hydroxybenzoic acid (PubChem CID 152581064) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-(ethylsulfanylamino)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(ethylsulfanylamino)-4-hydroxybenzoic acid
PubChem CID152581064
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-(ethylsulfanylamino)-4-hydroxybenzoic acid
SMILESCCSNc1cc(C(=O)O)ccc1O
InChIInChI=1S/C9H11NO3S/c1-2-14-10-7-5-6(9(12)13)3-4-8(7)11/h3-5,10-11H,2H2,1H3,(H,12,13)
InChIKeyYTMFOPMCCMEKLU-UHFFFAOYSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(ethylamino)-2-methylpropanoyl]amino]-4-hydroxybenzoic acid
CID 107265225
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
CID 108730255
4-hydroxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 108753992
4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 108753851
3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid
CID 107264892
4-hydroxy-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 107264758
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
3-amino-4-hydroxybenzoic acid
CID 161134080
3-[(4-hexoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753903
3-[(5-ethyl-4-methylthiophene-2-carbonyl)amino]-4-hydroxybenzoic acid
CID 107264822
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylamino)-4-hydroxybenzoic acid?
The IUPAC name of 3-(ethylsulfanylamino)-4-hydroxybenzoic acid (CID 152581064) is 3-(ethylsulfanylamino)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(ethylsulfanylamino)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(ethylsulfanylamino)-4-hydroxybenzoic acid is CCSNc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-(ethylsulfanylamino)-4-hydroxybenzoic acid?
The InChIKey is YTMFOPMCCMEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-14-10-7-5-6(9(12)13)3-4-8(7)11/h3-5,10-11H,2H2,1H3,(H,12,13).
What are the key properties of 3-(ethylsulfanylamino)-4-hydroxybenzoic acid?
3-(ethylsulfanylamino)-4-hydroxybenzoic acid has a molecular weight of 213.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylamino)-4-hydroxybenzoic acid is sourced from PubChem (CID 152581064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).