N-(2-sulfanylethyl)benzamide

C9H11NOS — CID 11309882

IUPACN-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1ccccc1
InChIInChI=1S/C9H11NOS/c11-9(10-6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)
InChIKeyVQLAUZQBHULEDZ-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.35
Rot. Bonds3

About N-(2-sulfanylethyl)benzamide

N-(2-sulfanylethyl)benzamide (PubChem CID 11309882) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound NameN-(2-sulfanylethyl)benzamide
PubChem CID11309882
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC NameN-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1ccccc1
InChIInChI=1S/C9H11NOS/c11-9(10-6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11)
InChIKeyVQLAUZQBHULEDZ-UHFFFAOYSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylethyl)benzamide?
The IUPAC name of N-(2-sulfanylethyl)benzamide (CID 11309882) is N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for N-(2-sulfanylethyl)benzamide?
The canonical SMILES for N-(2-sulfanylethyl)benzamide is O=C(NCCS)c1ccccc1.
What is the InChIKey of N-(2-sulfanylethyl)benzamide?
The InChIKey is VQLAUZQBHULEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-9(10-6-7-12)8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,10,11).
What are the key properties of N-(2-sulfanylethyl)benzamide?
N-(2-sulfanylethyl)benzamide has a molecular weight of 181.26 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 11309882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).