2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide

C18H21NOS — CID 2928453

IUPAC2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)SCc2ccccc2)c1C
InChIInChI=1S/C18H21NOS/c1-13-8-7-11-17(14(13)2)19-18(20)15(3)21-12-16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,19,20)
InChIKeyYSXYINWETVXEIC-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.56
Rot. Bonds5

About 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide

2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide (PubChem CID 2928453) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide
PubChem CID2928453
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)C(C)SCc2ccccc2)c1C
InChIInChI=1S/C18H21NOS/c1-13-8-7-11-17(14(13)2)19-18(20)15(3)21-12-16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,19,20)
InChIKeyYSXYINWETVXEIC-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide (CID 2928453) is 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide is Cc1cccc(NC(=O)C(C)SCc2ccccc2)c1C.
What is the InChIKey of 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide?
The InChIKey is YSXYINWETVXEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13-8-7-11-17(14(13)2)19-18(20)15(3)21-12-16-9-5-4-6-10-16/h4-11,15H,12H2,1-3H3,(H,19,20).
What are the key properties of 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide?
2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide has a molecular weight of 299.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2,3-dimethylphenyl)propanamide is sourced from PubChem (CID 2928453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).