3-benzylsulfanyl-3-methylbutanamide

C12H17NOS — CID 69348617

IUPAC3-benzylsulfanyl-3-methylbutanamide
SMILESCC(C)(CC(N)=O)SCc1ccccc1
InChIInChI=1S/C12H17NOS/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,13,14)
InChIKeyCALJBORDGRFKNH-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.57
Rot. Bonds5

About 3-benzylsulfanyl-3-methylbutanamide

3-benzylsulfanyl-3-methylbutanamide (PubChem CID 69348617) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-benzylsulfanyl-3-methylbutanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-3-methylbutanamide
PubChem CID69348617
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-benzylsulfanyl-3-methylbutanamide
SMILESCC(C)(CC(N)=O)SCc1ccccc1
InChIInChI=1S/C12H17NOS/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,13,14)
InChIKeyCALJBORDGRFKNH-UHFFFAOYSA-N
XLogP2.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-3-methylbutanamide?
The IUPAC name of 3-benzylsulfanyl-3-methylbutanamide (CID 69348617) is 3-benzylsulfanyl-3-methylbutanamide.
What is the SMILES notation for 3-benzylsulfanyl-3-methylbutanamide?
The canonical SMILES for 3-benzylsulfanyl-3-methylbutanamide is CC(C)(CC(N)=O)SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-3-methylbutanamide?
The InChIKey is CALJBORDGRFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-12(2,8-11(13)14)15-9-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,13,14).
What are the key properties of 3-benzylsulfanyl-3-methylbutanamide?
3-benzylsulfanyl-3-methylbutanamide has a molecular weight of 223.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-3-methylbutanamide is sourced from PubChem (CID 69348617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).