2-benzamidoethanethioic S-acid

C9H9NO2S — CID 22787

IUPAC2-benzamidoethanethioic S-acid
SMILESO=C(S)CNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c11-8(13)6-10-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)(H,11,13)
InChIKeyDNGNKJUEEPHJFU-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.87
Rot. Bonds3

About 2-benzamidoethanethioic S-acid

2-benzamidoethanethioic S-acid (PubChem CID 22787) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-benzamidoethanethioic S-acid.

Molecular Properties

Compound Name2-benzamidoethanethioic S-acid
PubChem CID22787
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name2-benzamidoethanethioic S-acid
SMILESO=C(S)CNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c11-8(13)6-10-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)(H,11,13)
InChIKeyDNGNKJUEEPHJFU-UHFFFAOYSA-N
XLogP0.87
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzamidoethanethioic S-acid?
The IUPAC name of 2-benzamidoethanethioic S-acid (CID 22787) is 2-benzamidoethanethioic S-acid.
What is the SMILES notation for 2-benzamidoethanethioic S-acid?
The canonical SMILES for 2-benzamidoethanethioic S-acid is O=C(S)CNC(=O)c1ccccc1.
What is the InChIKey of 2-benzamidoethanethioic S-acid?
The InChIKey is DNGNKJUEEPHJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c11-8(13)6-10-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,12)(H,11,13).
What are the key properties of 2-benzamidoethanethioic S-acid?
2-benzamidoethanethioic S-acid has a molecular weight of 195.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoethanethioic S-acid is sourced from PubChem (CID 22787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).