2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide

C14H20BrNO2S — CID 78784613

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C14H20BrNO2S/c1-10-8-13(11(2)7-12(10)15)19-9-14(17)16-5-4-6-18-3/h7-8H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyAFUPRIXAWBAWFR-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.31
Rot. Bonds7

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 78784613) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID78784613
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C14H20BrNO2S/c1-10-8-13(11(2)7-12(10)15)19-9-14(17)16-5-4-6-18-3/h7-8H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyAFUPRIXAWBAWFR-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2626406
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[1-(2-methoxyethyl)pyrazol-4-yl]acetamide
CID 60544577
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799287
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 79147488
ethyl 4-[[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]butanoate
CID 42963849
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
N'-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)propanediamide
CID 108943352

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide (CID 78784613) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1cc(C)c(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is AFUPRIXAWBAWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10-8-13(11(2)7-12(10)15)19-9-14(17)16-5-4-6-18-3/h7-8H,4-6,9H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 346.29 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 78784613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).