2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide

C12H16BrNO2S — CID 107032026

IUPAC2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
SMILESCC(C)C(CO)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-7(2)11(6-15)14-12(16)9-5-8(17)3-4-10(9)13/h3-5,7,11,15,17H,6H2,1-2H3,(H,14,16)
InChIKeyPRKOJQKRGCASDN-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.48
Rot. Bonds4

About 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide

2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide (PubChem CID 107032026) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
PubChem CID107032026
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
SMILESCC(C)C(CO)NC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-7(2)11(6-15)14-12(16)9-5-8(17)3-4-10(9)13/h3-5,7,11,15,17H,6H2,1-2H3,(H,14,16)
InChIKeyPRKOJQKRGCASDN-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107032027
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 79246429
2-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-iodobenzamide
CID 106355270
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-5-sulfanylbenzamide
CID 106162864
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
2,5-dibromo-N-(1-chloro-4-methylpentan-3-yl)benzamide
CID 106354942
3-[(2-bromo-5-iodobenzoyl)amino]-4-methylpentanoic acid
CID 114027480
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
2,3-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249315
5,6-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)-1H-indole-3-carboxamide
CID 79252342

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide (CID 107032026) is 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide is CC(C)C(CO)NC(=O)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
The InChIKey is PRKOJQKRGCASDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-7(2)11(6-15)14-12(16)9-5-8(17)3-4-10(9)13/h3-5,7,11,15,17H,6H2,1-2H3,(H,14,16).
What are the key properties of 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide?
2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide has a molecular weight of 318.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107032026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).