4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide

C13H14BrNOS — CID 114161252

IUPAC4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H14BrNOS/c1-3-5-10(4-2)15-13(16)11-7-6-9(14)8-12(11)17/h2,6-8,10,17H,3,5H2,1H3,(H,15,16)
InChIKeyBCVPSOVRFAYUHO-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.27
Rot. Bonds4

About 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide

4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide (PubChem CID 114161252) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide
PubChem CID114161252
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide
SMILESC#CC(CCC)NC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H14BrNOS/c1-3-5-10(4-2)15-13(16)11-7-6-9(14)8-12(11)17/h2,6-8,10,17H,3,5H2,1H3,(H,15,16)
InChIKeyBCVPSOVRFAYUHO-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-hex-1-yn-3-ylbenzamide
CID 103528717
N-hex-1-yn-3-yl-2-hydroxy-4-methylbenzamide
CID 103528937
4-bromo-N-[1-oxo-1-(propylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107025287
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 103528497
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
4-bromo-N-(1,3-dihydroxypropan-2-yl)-2-sulfanylbenzamide
CID 107031178
4-bromo-N-hex-1-yn-3-yl-1-methylpyrrole-2-carboxamide
CID 103529082
N-hex-1-yn-3-yl-1-hydroxynaphthalene-2-carboxamide
CID 106228601
4-bromo-N-[1-(diethylamino)propan-2-yl]-2-sulfanylbenzamide
CID 107027574
5-fluoro-N-hex-1-yn-3-yl-2-hydroxybenzamide
CID 103529109
2-amino-4,5-difluoro-N-hex-1-yn-3-ylbenzamide
CID 106223518
4-amino-N-hex-1-yn-3-yl-3-methylbenzamide
CID 114160341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide (CID 114161252) is 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide is C#CC(CCC)NC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide?
The InChIKey is BCVPSOVRFAYUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-3-5-10(4-2)15-13(16)11-7-6-9(14)8-12(11)17/h2,6-8,10,17H,3,5H2,1H3,(H,15,16).
What are the key properties of 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide?
4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide has a molecular weight of 312.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hex-1-yn-3-yl-2-sulfanylbenzamide is sourced from PubChem (CID 114161252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).