2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide

C13H16BrNOS — CID 114618268

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CNC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNOS/c1-9(2)7-15-13(16)8-17-12-5-4-11(14)6-10(12)3/h4-6H,1,7-8H2,2-3H3,(H,15,16)
InChIKeyPNTNAWHJDRIMGY-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.54
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 114618268) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID114618268
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CNC(=O)CSc1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNOS/c1-9(2)7-15-13(16)8-17-12-5-4-11(14)6-10(12)3/h4-6H,1,7-8H2,2-3H3,(H,15,16)
InChIKeyPNTNAWHJDRIMGY-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.54
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

ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618800
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
2-(4-bromo-2-methylphenyl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751104
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 64793360
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-chlorophenyl]acetamide
CID 4844789
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062
4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43240165

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide (CID 114618268) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CNC(=O)CSc1ccc(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is PNTNAWHJDRIMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-9(2)7-15-13(16)8-17-12-5-4-11(14)6-10(12)3/h4-6H,1,7-8H2,2-3H3,(H,15,16).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 314.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 114618268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).