2-benzylsulfanylbutanamide

C11H15NOS — CID 62901068

IUPAC2-benzylsulfanylbutanamide
SMILESCCC(SCc1ccccc1)C(N)=O
InChIInChI=1S/C11H15NOS/c1-2-10(11(12)13)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,12,13)
InChIKeyHECXVWMBKBOYTF-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.18
Rot. Bonds5

About 2-benzylsulfanylbutanamide

2-benzylsulfanylbutanamide (PubChem CID 62901068) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-benzylsulfanylbutanamide.

Molecular Properties

Compound Name2-benzylsulfanylbutanamide
PubChem CID62901068
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-benzylsulfanylbutanamide
SMILESCCC(SCc1ccccc1)C(N)=O
InChIInChI=1S/C11H15NOS/c1-2-10(11(12)13)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,12,13)
InChIKeyHECXVWMBKBOYTF-UHFFFAOYSA-N
XLogP2.18
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylbutanamide?
The IUPAC name of 2-benzylsulfanylbutanamide (CID 62901068) is 2-benzylsulfanylbutanamide.
What is the SMILES notation for 2-benzylsulfanylbutanamide?
The canonical SMILES for 2-benzylsulfanylbutanamide is CCC(SCc1ccccc1)C(N)=O.
What is the InChIKey of 2-benzylsulfanylbutanamide?
The InChIKey is HECXVWMBKBOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-2-10(11(12)13)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,12,13).
What are the key properties of 2-benzylsulfanylbutanamide?
2-benzylsulfanylbutanamide has a molecular weight of 209.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylbutanamide is sourced from PubChem (CID 62901068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).