S-benzamido ethanethioate

C9H9NO2S — CID 21151349

IUPACS-benzamido ethanethioate
SMILESCC(=O)SNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c1-7(11)13-10-9(12)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12)
InChIKeyWWVMTTOXBCYVMT-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.61
Rot. Bonds1

About S-benzamido ethanethioate

S-benzamido ethanethioate (PubChem CID 21151349) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is S-benzamido ethanethioate.

Molecular Properties

Compound NameS-benzamido ethanethioate
PubChem CID21151349
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC NameS-benzamido ethanethioate
SMILESCC(=O)SNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO2S/c1-7(11)13-10-9(12)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12)
InChIKeyWWVMTTOXBCYVMT-UHFFFAOYSA-N
XLogP1.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-benzamido ethanethioate?
The IUPAC name of S-benzamido ethanethioate (CID 21151349) is S-benzamido ethanethioate.
What is the SMILES notation for S-benzamido ethanethioate?
The canonical SMILES for S-benzamido ethanethioate is CC(=O)SNC(=O)c1ccccc1.
What is the InChIKey of S-benzamido ethanethioate?
The InChIKey is WWVMTTOXBCYVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-7(11)13-10-9(12)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,12).
What are the key properties of S-benzamido ethanethioate?
S-benzamido ethanethioate has a molecular weight of 195.24 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzamido ethanethioate is sourced from PubChem (CID 21151349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).