2-bromo-N-(thiolan-3-ylmethyl)benzamide

C12H14BrNOS — CID 107296407

IUPAC2-bromo-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1ccccc1Br
InChIInChI=1S/C12H14BrNOS/c13-11-4-2-1-3-10(11)12(15)14-7-9-5-6-16-8-9/h1-4,9H,5-8H2,(H,14,15)
InChIKeyBVTOXOFZZVSOMQ-UHFFFAOYSA-N
MW300.22 g/mol
LogP2.93
Rot. Bonds3

About 2-bromo-N-(thiolan-3-ylmethyl)benzamide

2-bromo-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107296407) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-bromo-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107296407
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name2-bromo-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1ccccc1Br
InChIInChI=1S/C12H14BrNOS/c13-11-4-2-1-3-10(11)12(15)14-7-9-5-6-16-8-9/h1-4,9H,5-8H2,(H,14,15)
InChIKeyBVTOXOFZZVSOMQ-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-bromo-N-(thiolan-3-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625164
2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
N-[[(3R)-thiolan-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 129479833
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
2-ethoxy-N-[[(3R)-thiolan-3-yl]methyl]benzamide
CID 125139619
5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107303210
2-bromo-N-(cyclohex-3-en-1-ylmethyl)benzamide
CID 47436865
1-amino-N-(thiolan-3-ylmethyl)isoquinoline-4-carboxamide
CID 107298194
4-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296392
2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
CID 107298606
2,3-difluoro-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107295633
5-(thiolan-3-ylmethylcarbamoyl)furan-2-carboxylic acid
CID 107297808

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 2-bromo-N-(thiolan-3-ylmethyl)benzamide (CID 107296407) is 2-bromo-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-N-(thiolan-3-ylmethyl)benzamide is O=C(NCC1CCSC1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is BVTOXOFZZVSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-11-4-2-1-3-10(11)12(15)14-7-9-5-6-16-8-9/h1-4,9H,5-8H2,(H,14,15).
What are the key properties of 2-bromo-N-(thiolan-3-ylmethyl)benzamide?
2-bromo-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 300.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107296407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).