2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide

C12H17NOS — CID 875389

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C12H17NOS/c1-9-4-10(2)6-11(5-9)7-15-8-12(14)13-3/h4-6H,7-8H2,1-3H3,(H,13,14)
InChIKeyZOMYXBRBQMIHSY-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.28
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide (PubChem CID 875389) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide
PubChem CID875389
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide
SMILESCNC(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C12H17NOS/c1-9-4-10(2)6-11(5-9)7-15-8-12(14)13-3/h4-6H,7-8H2,1-3H3,(H,13,14)
InChIKeyZOMYXBRBQMIHSY-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide (CID 875389) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide is CNC(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide?
The InChIKey is ZOMYXBRBQMIHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-9-4-10(2)6-11(5-9)7-15-8-12(14)13-3/h4-6H,7-8H2,1-3H3,(H,13,14).
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide has a molecular weight of 223.34 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-methylacetamide is sourced from PubChem (CID 875389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).