4-(bromomethyl)-N-(thiolan-3-yl)benzamide

C12H14BrNOS — CID 103062722

IUPAC4-(bromomethyl)-N-(thiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1)c1ccc(CBr)cc1
InChIInChI=1S/C12H14BrNOS/c13-7-9-1-3-10(4-2-9)12(15)14-11-5-6-16-8-11/h1-4,11H,5-8H2,(H,14,15)
InChIKeyZHDIUYHRIMEQBD-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.82
Rot. Bonds3

About 4-(bromomethyl)-N-(thiolan-3-yl)benzamide

4-(bromomethyl)-N-(thiolan-3-yl)benzamide (PubChem CID 103062722) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(thiolan-3-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(thiolan-3-yl)benzamide
PubChem CID103062722
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name4-(bromomethyl)-N-(thiolan-3-yl)benzamide
SMILESO=C(NC1CCSC1)c1ccc(CBr)cc1
InChIInChI=1S/C12H14BrNOS/c13-7-9-1-3-10(4-2-9)12(15)14-11-5-6-16-8-11/h1-4,11H,5-8H2,(H,14,15)
InChIKeyZHDIUYHRIMEQBD-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminocyclohexyl)-4-(bromomethyl)benzamide
CID 102851590
4-sulfamoyl-N-[(3S)-thiolan-3-yl]benzamide
CID 39826173
4-(bromomethyl)-N-(3,3,5,5-tetramethylcyclohexyl)benzamide
CID 102852021
3-fluoro-N-(thiolan-3-yl)benzamide
CID 126773687
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
N-(thiolan-3-yl)furan-2-carboxamide
CID 103708637
N-(2-bicyclo[2.2.1]heptanyl)-4-(bromomethyl)benzamide
CID 102851737
3-[(E)-N'-hydroxycarbamimidoyl]-N-(thiolan-3-yl)benzamide
CID 103064332
4-(bromomethyl)-N-(2-tert-butylcyclohexyl)benzamide
CID 102851083
2-oxo-N-(thiolan-3-yl)-1,3-dihydroindole-5-carboxamide
CID 103708614
4-(bromomethyl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 102851620
N-cyclopentyl-4-(hydroxymethyl)benzamide
CID 60636896

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(thiolan-3-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(thiolan-3-yl)benzamide (CID 103062722) is 4-(bromomethyl)-N-(thiolan-3-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(thiolan-3-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(thiolan-3-yl)benzamide is O=C(NC1CCSC1)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(thiolan-3-yl)benzamide?
The InChIKey is ZHDIUYHRIMEQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-7-9-1-3-10(4-2-9)12(15)14-11-5-6-16-8-11/h1-4,11H,5-8H2,(H,14,15).
What are the key properties of 4-(bromomethyl)-N-(thiolan-3-yl)benzamide?
4-(bromomethyl)-N-(thiolan-3-yl)benzamide has a molecular weight of 300.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(thiolan-3-yl)benzamide is sourced from PubChem (CID 103062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).