3-benzylsulfanylbutanamide

C11H15NOS — CID 57321971

IUPAC3-benzylsulfanylbutanamide
SMILESCC(CC(N)=O)SCc1ccccc1
InChIInChI=1S/C11H15NOS/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,12,13)
InChIKeyMUIOSAFUBQOECU-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.18
Rot. Bonds5

About 3-benzylsulfanylbutanamide

3-benzylsulfanylbutanamide (PubChem CID 57321971) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-benzylsulfanylbutanamide.

Molecular Properties

Compound Name3-benzylsulfanylbutanamide
PubChem CID57321971
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name3-benzylsulfanylbutanamide
SMILESCC(CC(N)=O)SCc1ccccc1
InChIInChI=1S/C11H15NOS/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,12,13)
InChIKeyMUIOSAFUBQOECU-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 3-benzylsulfanylbutanamide?
The IUPAC name of 3-benzylsulfanylbutanamide (CID 57321971) is 3-benzylsulfanylbutanamide.
What is the SMILES notation for 3-benzylsulfanylbutanamide?
The canonical SMILES for 3-benzylsulfanylbutanamide is CC(CC(N)=O)SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanylbutanamide?
The InChIKey is MUIOSAFUBQOECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-9(7-11(12)13)14-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,12,13).
What are the key properties of 3-benzylsulfanylbutanamide?
3-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 3-benzylsulfanylbutanamide is sourced from PubChem (CID 57321971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).