S-benzamido cyclopentanecarbothioate

C13H15NO2S — CID 57378449

IUPACS-benzamido cyclopentanecarbothioate
SMILESO=C(NSC(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C13H15NO2S/c15-12(10-6-2-1-3-7-10)14-17-13(16)11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
InChIKeyYWQLOUWWUAYRAU-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.78
Rot. Bonds2

About S-benzamido cyclopentanecarbothioate

S-benzamido cyclopentanecarbothioate (PubChem CID 57378449) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is S-benzamido cyclopentanecarbothioate.

Molecular Properties

Compound NameS-benzamido cyclopentanecarbothioate
PubChem CID57378449
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC NameS-benzamido cyclopentanecarbothioate
SMILESO=C(NSC(=O)C1CCCC1)c1ccccc1
InChIInChI=1S/C13H15NO2S/c15-12(10-6-2-1-3-7-10)14-17-13(16)11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2,(H,14,15)
InChIKeyYWQLOUWWUAYRAU-UHFFFAOYSA-N
XLogP2.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.78
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 cyclopentanecarbothioate?
The IUPAC name of S-benzamido cyclopentanecarbothioate (CID 57378449) is S-benzamido cyclopentanecarbothioate.
What is the SMILES notation for S-benzamido cyclopentanecarbothioate?
The canonical SMILES for S-benzamido cyclopentanecarbothioate is O=C(NSC(=O)C1CCCC1)c1ccccc1.
What is the InChIKey of S-benzamido cyclopentanecarbothioate?
The InChIKey is YWQLOUWWUAYRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12(10-6-2-1-3-7-10)14-17-13(16)11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2,(H,14,15).
What are the key properties of S-benzamido cyclopentanecarbothioate?
S-benzamido cyclopentanecarbothioate has a molecular weight of 249.33 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzamido cyclopentanecarbothioate is sourced from PubChem (CID 57378449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).