2-(4-thiocyanatophenyl)acetic acid

C9H7NO2S — CID 15741544

IUPAC2-(4-thiocyanatophenyl)acetic acid
SMILESN#CSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H7NO2S/c10-6-13-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChIKeyDRSDBFNYUYYDII-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.89
Rot. Bonds3

About 2-(4-thiocyanatophenyl)acetic acid

2-(4-thiocyanatophenyl)acetic acid (PubChem CID 15741544) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(4-thiocyanatophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-thiocyanatophenyl)acetic acid
PubChem CID15741544
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(4-thiocyanatophenyl)acetic acid
SMILESN#CSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C9H7NO2S/c10-6-13-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChIKeyDRSDBFNYUYYDII-UHFFFAOYSA-N
XLogP1.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-thiocyanatophenyl)acetic acid?
The IUPAC name of 2-(4-thiocyanatophenyl)acetic acid (CID 15741544) is 2-(4-thiocyanatophenyl)acetic acid.
What is the SMILES notation for 2-(4-thiocyanatophenyl)acetic acid?
The canonical SMILES for 2-(4-thiocyanatophenyl)acetic acid is N#CSc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-thiocyanatophenyl)acetic acid?
The InChIKey is DRSDBFNYUYYDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c10-6-13-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12).
What are the key properties of 2-(4-thiocyanatophenyl)acetic acid?
2-(4-thiocyanatophenyl)acetic acid has a molecular weight of 193.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-thiocyanatophenyl)acetic acid is sourced from PubChem (CID 15741544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).