4-benzylsulfanylbutanamide

C11H15NOS — CID 54555973

IUPAC4-benzylsulfanylbutanamide
SMILESNC(=O)CCCSCc1ccccc1
InChIInChI=1S/C11H15NOS/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,12,13)
InChIKeyZNEYYPSDCMAYMM-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.19
Rot. Bonds6

About 4-benzylsulfanylbutanamide

4-benzylsulfanylbutanamide (PubChem CID 54555973) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-benzylsulfanylbutanamide.

Molecular Properties

Compound Name4-benzylsulfanylbutanamide
PubChem CID54555973
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name4-benzylsulfanylbutanamide
SMILESNC(=O)CCCSCc1ccccc1
InChIInChI=1S/C11H15NOS/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,12,13)
InChIKeyZNEYYPSDCMAYMM-UHFFFAOYSA-N
XLogP2.19
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.19
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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CID 162650091
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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanylbutanamide?
The IUPAC name of 4-benzylsulfanylbutanamide (CID 54555973) is 4-benzylsulfanylbutanamide.
What is the SMILES notation for 4-benzylsulfanylbutanamide?
The canonical SMILES for 4-benzylsulfanylbutanamide is NC(=O)CCCSCc1ccccc1.
What is the InChIKey of 4-benzylsulfanylbutanamide?
The InChIKey is ZNEYYPSDCMAYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,12,13).
What are the key properties of 4-benzylsulfanylbutanamide?
4-benzylsulfanylbutanamide has a molecular weight of 209.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanylbutanamide is sourced from PubChem (CID 54555973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).