5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide

C13H16BrNO2S — CID 113235380

IUPAC5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO2S/c14-10-1-2-12(16)11(7-10)13(17)15-8-9-3-5-18-6-4-9/h1-2,7,9,16H,3-6,8H2,(H,15,17)
InChIKeyKTDWEZNNUILHNH-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.03
Rot. Bonds3

About 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide

5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide (PubChem CID 113235380) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide.

Molecular Properties

Compound Name5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
PubChem CID113235380
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
SMILESO=C(NCC1CCSCC1)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO2S/c14-10-1-2-12(16)11(7-10)13(17)15-8-9-3-5-18-6-4-9/h1-2,7,9,16H,3-6,8H2,(H,15,17)
InChIKeyKTDWEZNNUILHNH-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
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CID 115625137
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CID 115625164
4-bromo-N-(cyclobutylmethyl)-2-hydroxybenzamide
CID 47435885
5-bromo-2-chloro-N-[[1-(thian-4-yl)piperidin-4-yl]methyl]benzamide
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5-bromo-2-hydroxy-N-[(2-hydroxycyclopentyl)methyl]benzamide
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5-bromo-N-(2,2-dicyclopropylethyl)-2-hydroxybenzamide
CID 103711996
5-bromo-2-hydroxy-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide?
The IUPAC name of 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide (CID 113235380) is 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide.
What is the SMILES notation for 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide?
The canonical SMILES for 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide is O=C(NCC1CCSCC1)c1cc(Br)ccc1O.
What is the InChIKey of 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide?
The InChIKey is KTDWEZNNUILHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c14-10-1-2-12(16)11(7-10)13(17)15-8-9-3-5-18-6-4-9/h1-2,7,9,16H,3-6,8H2,(H,15,17).
What are the key properties of 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide?
5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide has a molecular weight of 330.25 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide is sourced from PubChem (CID 113235380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).