4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid

C7H7NO2S — CID 150302813

IUPAC4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESNC1=CC=C(C(=O)O)CC1=S
InChIInChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-2H,3,8H2,(H,9,10)
InChIKeyGJYWTJMSAWORQE-UHFFFAOYSA-N
MW169.21 g/mol
LogP0.61
Rot. Bonds1

About 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid

4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 150302813) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid
PubChem CID150302813
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid
SMILESNC1=CC=C(C(=O)O)CC1=S
InChIInChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-2H,3,8H2,(H,9,10)
InChIKeyGJYWTJMSAWORQE-UHFFFAOYSA-N
XLogP0.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid (CID 150302813) is 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid is NC1=CC=C(C(=O)O)CC1=S.
What is the InChIKey of 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is GJYWTJMSAWORQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-2H,3,8H2,(H,9,10).
What are the key properties of 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid?
4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 169.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 150302813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).