3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide

C13H16BrNO2S — CID 111596827

IUPAC3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCSC2)cc1Br
InChIInChI=1S/C13H16BrNO2S/c1-9-2-3-10(6-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyCNXSMCPCJQAGFA-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.36
Rot. Bonds3

About 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide

3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide (PubChem CID 111596827) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
PubChem CID111596827
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCSC2)cc1Br
InChIInChI=1S/C13H16BrNO2S/c1-9-2-3-10(6-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyCNXSMCPCJQAGFA-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide 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

4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
1-[[(3-bromo-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312051
3-bromo-4-methyl-N-[(1-methylcyclopentyl)methyl]benzamide
CID 81472478
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
3-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzamide
CID 115701184
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
CID 111596832
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-4-carboxamide
CID 111597214
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide (CID 111596827) is 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(O)CCSC2)cc1Br.
What is the InChIKey of 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
The InChIKey is CNXSMCPCJQAGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-9-2-3-10(6-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide has a molecular weight of 330.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 111596827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).