2-amino-3-thiocyanatobenzoic acid

C8H6N2O2S — CID 154413609

IUPAC2-amino-3-thiocyanatobenzoic acid
SMILESN#CSc1cccc(C(=O)O)c1N
InChIInChI=1S/C8H6N2O2S/c9-4-13-6-3-1-2-5(7(6)10)8(11)12/h1-3H,10H2,(H,11,12)
InChIKeyZOGNZWITDIVLDU-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.54
Rot. Bonds2

About 2-amino-3-thiocyanatobenzoic acid

2-amino-3-thiocyanatobenzoic acid (PubChem CID 154413609) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is 2-amino-3-thiocyanatobenzoic acid.

Molecular Properties

Compound Name2-amino-3-thiocyanatobenzoic acid
PubChem CID154413609
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Name2-amino-3-thiocyanatobenzoic acid
SMILESN#CSc1cccc(C(=O)O)c1N
InChIInChI=1S/C8H6N2O2S/c9-4-13-6-3-1-2-5(7(6)10)8(11)12/h1-3H,10H2,(H,11,12)
InChIKeyZOGNZWITDIVLDU-UHFFFAOYSA-N
XLogP1.54
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-thiocyanatobenzoic acid?
The IUPAC name of 2-amino-3-thiocyanatobenzoic acid (CID 154413609) is 2-amino-3-thiocyanatobenzoic acid.
What is the SMILES notation for 2-amino-3-thiocyanatobenzoic acid?
The canonical SMILES for 2-amino-3-thiocyanatobenzoic acid is N#CSc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-thiocyanatobenzoic acid?
The InChIKey is ZOGNZWITDIVLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c9-4-13-6-3-1-2-5(7(6)10)8(11)12/h1-3H,10H2,(H,11,12).
What are the key properties of 2-amino-3-thiocyanatobenzoic acid?
2-amino-3-thiocyanatobenzoic acid has a molecular weight of 194.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-thiocyanatobenzoic acid is sourced from PubChem (CID 154413609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).