2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide

C12H17NOS — CID 115167183

IUPAC2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
SMILESCc1cc(C)c(CNC(=O)CS)cc1C
InChIInChI=1S/C12H17NOS/c1-8-4-10(3)11(5-9(8)2)6-13-12(14)7-15/h4-5,15H,6-7H2,1-3H3,(H,13,14)
InChIKeyYKMIMBORLNZEAF-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.16
Rot. Bonds3

About 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide

2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide (PubChem CID 115167183) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
PubChem CID115167183
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide
SMILESCc1cc(C)c(CNC(=O)CS)cc1C
InChIInChI=1S/C12H17NOS/c1-8-4-10(3)11(5-9(8)2)6-13-12(14)7-15/h4-5,15H,6-7H2,1-3H3,(H,13,14)
InChIKeyYKMIMBORLNZEAF-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 110783031
2-sulfanyl-N-[2-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 115167394
3-chloro-N-[(2,4,5-trimethylphenyl)methyl]propanamide
CID 115162512
N-[(2,4,5-trimethylphenyl)methyl]tetradecanamide
CID 4525427
2,2,2-trifluoro-N-[(2,4,5-trimethylphenyl)methyl]acetamide
CID 115190257
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167371
1-tert-butyl-3-[(2,4,5-trimethylphenyl)methyl]urea
CID 110775170
2-(2,4,5-trimethylphenyl)acetohydrazide
CID 100523227
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
CID 115176376
ethyl 2-oxo-2-[(2,4,5-trimethylphenyl)methylamino]acetate
CID 115141983
2-(methylamino)-3-oxo-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
CID 115189433
N-[2-(2,4-dimethylphenyl)ethyl]-2-sulfanylacetamide
CID 115167356

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide?
The IUPAC name of 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide (CID 115167183) is 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide.
What is the SMILES notation for 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide?
The canonical SMILES for 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide is Cc1cc(C)c(CNC(=O)CS)cc1C.
What is the InChIKey of 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide?
The InChIKey is YKMIMBORLNZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-4-10(3)11(5-9(8)2)6-13-12(14)7-15/h4-5,15H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide?
2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide has a molecular weight of 223.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[(2,4,5-trimethylphenyl)methyl]acetamide is sourced from PubChem (CID 115167183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).