2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid

C8H9NO4S — CID 162681506

IUPAC2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1ccc(O)c(O)c1
InChIInChI=1S/C8H9NO4S/c10-6-2-1-5(3-7(6)11)14-9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)
InChIKeyZZKATEXIZXZDMV-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.78
Rot. Bonds4

About 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid

2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid (PubChem CID 162681506) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid
PubChem CID162681506
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid
SMILESO=C(O)CNSc1ccc(O)c(O)c1
InChIInChI=1S/C8H9NO4S/c10-6-2-1-5(3-7(6)11)14-9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13)
InChIKeyZZKATEXIZXZDMV-UHFFFAOYSA-N
XLogP0.78
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)sulfanylamino]acetic acid
CID 142012544
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]amino]acetic acid
CID 45092844
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
2-[(3,5-dichloro-2-hydroxyphenyl)sulfanylamino]acetic acid
CID 142012463
4-ethylsulfanylbenzene-1,2-diol
CID 56979203
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
2-[(4,5-dibromothiophen-2-yl)sulfanylamino]acetic acid
CID 142012433
4-(3,4-dihydroxyphenyl)-3-oxohexanoic acid
CID 152643870
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
2-[(3-chloro-4-methylphenyl)sulfanylamino]acetic acid;2-[3-(4-methylphenoxy)propoxy]guanidine
CID 142012512
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid (CID 162681506) is 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid is O=C(O)CNSc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid?
The InChIKey is ZZKATEXIZXZDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-6-2-1-5(3-7(6)11)14-9-4-8(12)13/h1-3,9-11H,4H2,(H,12,13).
What are the key properties of 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid?
2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid has a molecular weight of 215.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)sulfanylamino]acetic acid is sourced from PubChem (CID 162681506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).