3,5-dibromo-N-(2-sulfanylethyl)benzamide

C9H9Br2NOS — CID 118586538

IUPAC3,5-dibromo-N-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1cc(Br)cc(Br)c1
InChIInChI=1S/C9H9Br2NOS/c10-7-3-6(4-8(11)5-7)9(13)12-1-2-14/h3-5,14H,1-2H2,(H,12,13)
InChIKeyVLDUGZJLHJMZNS-UHFFFAOYSA-N
MW339.05 g/mol
LogP2.87
Rot. Bonds3

About 3,5-dibromo-N-(2-sulfanylethyl)benzamide

3,5-dibromo-N-(2-sulfanylethyl)benzamide (PubChem CID 118586538) has the molecular formula C9H9Br2NOS and a molecular weight of 339.05 g/mol. Its IUPAC name is 3,5-dibromo-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name3,5-dibromo-N-(2-sulfanylethyl)benzamide
PubChem CID118586538
Molecular FormulaC9H9Br2NOS
Molecular Weight339.05 g/mol
Exact Mass336.88
IUPAC Name3,5-dibromo-N-(2-sulfanylethyl)benzamide
SMILESO=C(NCCS)c1cc(Br)cc(Br)c1
InChIInChI=1S/C9H9Br2NOS/c10-7-3-6(4-8(11)5-7)9(13)12-1-2-14/h3-5,14H,1-2H2,(H,12,13)
InChIKeyVLDUGZJLHJMZNS-UHFFFAOYSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 52.87
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-aminoethyl)-3,5-dibromobenzamide
CID 107971787
3,5-dibromo-N-(2-cyanoethyl)benzamide
CID 107168327
3,4,5-trichloro-N-(2-sulfanylethyl)benzamide
CID 154170548
3,5-dibromo-N-[(2S)-2-hydroxypropyl]benzamide
CID 103909431
3,5-dibromo-N-(4-methoxybutyl)benzamide
CID 103907947
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
3,5-dibromo-N-(2-cyclopentyloxyethyl)benzamide
CID 103908078
3,5-dibromo-N-[2-(ethylsulfamoyl)ethyl]benzamide
CID 113349718
3-bromo-N-(2-bromoethyl)-5-chlorobenzamide
CID 107941216
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
3,5-dibromo-N-(3-cyclopentylpropyl)benzamide
CID 106012306
3-bromo-N-butyl-5-methylbenzamide
CID 104851755

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 3,5-dibromo-N-(2-sulfanylethyl)benzamide (CID 118586538) is 3,5-dibromo-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 3,5-dibromo-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 3,5-dibromo-N-(2-sulfanylethyl)benzamide is O=C(NCCS)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromo-N-(2-sulfanylethyl)benzamide?
The InChIKey is VLDUGZJLHJMZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NOS/c10-7-3-6(4-8(11)5-7)9(13)12-1-2-14/h3-5,14H,1-2H2,(H,12,13).
What are the key properties of 3,5-dibromo-N-(2-sulfanylethyl)benzamide?
3,5-dibromo-N-(2-sulfanylethyl)benzamide has a molecular weight of 339.05 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 118586538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).