2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide

C13H17NOS — CID 114618800

IUPAC2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CNC(=O)CSc1ccccc1C
InChIInChI=1S/C13H17NOS/c1-10(2)8-14-13(15)9-16-12-7-5-4-6-11(12)3/h4-7H,1,8-9H2,2-3H3,(H,14,15)
InChIKeyYPQGQTHDHWNZIR-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.78
Rot. Bonds5

About 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide

2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 114618800) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID114618800
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CNC(=O)CSc1ccccc1C
InChIInChI=1S/C13H17NOS/c1-10(2)8-14-13(15)9-16-12-7-5-4-6-11(12)3/h4-7H,1,8-9H2,2-3H3,(H,14,15)
InChIKeyYPQGQTHDHWNZIR-UHFFFAOYSA-N
XLogP2.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 9302261
N-(3-amino-2-methylpropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 119995100
N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119430704
N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 113462669
6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 43091712
N-(2,6-dimethylphenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]acetamide
CID 7676848
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
N-(2-methylprop-2-enyl)-2-pyridin-4-ylsulfanylacetamide
CID 114618823
2-(2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 9330230
2-(2-methylphenyl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 9330226

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide (CID 114618800) is 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CNC(=O)CSc1ccccc1C.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is YPQGQTHDHWNZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(2)8-14-13(15)9-16-12-7-5-4-6-11(12)3/h4-7H,1,8-9H2,2-3H3,(H,14,15).
What are the key properties of 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 235.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 114618800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).