5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide

C12H14BrNO2S2 — CID 103741677

IUPAC5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
SMILESO=C(NCC1CSCCS1)c1cc(Br)ccc1O
InChIInChI=1S/C12H14BrNO2S2/c13-8-1-2-11(15)10(5-8)12(16)14-6-9-7-17-3-4-18-9/h1-2,5,9,15H,3-4,6-7H2,(H,14,16)
InChIKeyFXSIIHVQUQIWSO-UHFFFAOYSA-N
MW348.29 g/mol
LogP2.73
Rot. Bonds3

About 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide

5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide (PubChem CID 103741677) has the molecular formula C12H14BrNO2S2 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
PubChem CID103741677
Molecular FormulaC12H14BrNO2S2
Molecular Weight348.29 g/mol
Exact Mass346.96
IUPAC Name5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
SMILESO=C(NCC1CSCCS1)c1cc(Br)ccc1O
InChIInChI=1S/C12H14BrNO2S2/c13-8-1-2-11(15)10(5-8)12(16)14-6-9-7-17-3-4-18-9/h1-2,5,9,15H,3-4,6-7H2,(H,14,16)
InChIKeyFXSIIHVQUQIWSO-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-hydroxy-N-(thian-4-ylmethyl)benzamide
CID 113235380
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 113355825
3-amino-6-bromo-N-(1,4-dithian-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 114908129
5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
CID 124569559
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797
5-bromo-2-hydroxy-N-[(2-hydroxycyclopentyl)methyl]benzamide
CID 103727506
4-bromo-N-(1,4-dithian-2-ylmethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115687010
5-bromo-2-hydroxy-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 107729903
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
CID 115687003
3-chloro-N-(1,4-dithian-2-ylmethyl)-2-nitrobenzamide
CID 115686974

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide (CID 103741677) is 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide is O=C(NCC1CSCCS1)c1cc(Br)ccc1O.
What is the InChIKey of 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide?
The InChIKey is FXSIIHVQUQIWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S2/c13-8-1-2-11(15)10(5-8)12(16)14-6-9-7-17-3-4-18-9/h1-2,5,9,15H,3-4,6-7H2,(H,14,16).
What are the key properties of 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide?
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide has a molecular weight of 348.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide is sourced from PubChem (CID 103741677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).