2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide

C12H16BrNO3S — CID 106162864

IUPAC2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide
SMILESCOCC(CCO)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-17-7-8(4-5-15)14-12(16)10-6-9(18)2-3-11(10)13/h2-3,6,8,15,18H,4-5,7H2,1H3,(H,14,16)
InChIKeyUTKZHVWPRBTUKU-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.87
Rot. Bonds6

About 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide

2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide (PubChem CID 106162864) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide
PubChem CID106162864
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide
SMILESCOCC(CCO)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-17-7-8(4-5-15)14-12(16)10-6-9(18)2-3-11(10)13/h2-3,6,8,15,18H,4-5,7H2,1H3,(H,14,16)
InChIKeyUTKZHVWPRBTUKU-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
2,5-dibromo-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106182630
2-bromo-N-(3-hydroxy-4-methoxybutyl)-5-sulfanylbenzamide
CID 114163862
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)furan-3-carboxamide
CID 106899013
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
CID 103855412
2,5-dihydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 114150801
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032026
2-chloro-5-hydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106153598
N-(4-hydroxy-1-methoxybutan-2-yl)-2,3,5-triiodobenzamide
CID 106153883
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-2-iodobenzamide
CID 103799326
5-amino-2,3-dichloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzamide
CID 106151930
3-hydroxy-N-(4-hydroxy-1-methoxybutan-2-yl)pyridine-4-carboxamide
CID 103862917

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide (CID 106162864) is 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide is COCC(CCO)NC(=O)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide?
The InChIKey is UTKZHVWPRBTUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-17-7-8(4-5-15)14-12(16)10-6-9(18)2-3-11(10)13/h2-3,6,8,15,18H,4-5,7H2,1H3,(H,14,16).
What are the key properties of 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide?
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide has a molecular weight of 334.24 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 106162864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).