3-benzylsulfanylpropanamide

C10H13NOS — CID 3301474

IUPAC3-benzylsulfanylpropanamide
SMILESNC(=O)CCSCc1ccccc1
InChIInChI=1S/C10H13NOS/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12)
InChIKeyWYVJTDIEVQFEPF-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.80
Rot. Bonds5

About 3-benzylsulfanylpropanamide

3-benzylsulfanylpropanamide (PubChem CID 3301474) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-benzylsulfanylpropanamide.

Molecular Properties

Compound Name3-benzylsulfanylpropanamide
PubChem CID3301474
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-benzylsulfanylpropanamide
SMILESNC(=O)CCSCc1ccccc1
InChIInChI=1S/C10H13NOS/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12)
InChIKeyWYVJTDIEVQFEPF-UHFFFAOYSA-N
XLogP1.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanylpropanamide?
The IUPAC name of 3-benzylsulfanylpropanamide (CID 3301474) is 3-benzylsulfanylpropanamide.
What is the SMILES notation for 3-benzylsulfanylpropanamide?
The canonical SMILES for 3-benzylsulfanylpropanamide is NC(=O)CCSCc1ccccc1.
What is the InChIKey of 3-benzylsulfanylpropanamide?
The InChIKey is WYVJTDIEVQFEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12).
What are the key properties of 3-benzylsulfanylpropanamide?
3-benzylsulfanylpropanamide has a molecular weight of 195.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylpropanamide is sourced from PubChem (CID 3301474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).