N-but-3-ynyl-2-ethylsulfanylbenzamide

C13H15NOS — CID 90537926

IUPACN-but-3-ynyl-2-ethylsulfanylbenzamide
SMILESC#CCCNC(=O)c1ccccc1SCC
InChIInChI=1S/C13H15NOS/c1-3-5-10-14-13(15)11-8-6-7-9-12(11)16-4-2/h1,6-9H,4-5,10H2,2H3,(H,14,15)
InChIKeyNONWFTZFQQADLL-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.55
Rot. Bonds5

About N-but-3-ynyl-2-ethylsulfanylbenzamide

N-but-3-ynyl-2-ethylsulfanylbenzamide (PubChem CID 90537926) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is N-but-3-ynyl-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-but-3-ynyl-2-ethylsulfanylbenzamide
PubChem CID90537926
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC NameN-but-3-ynyl-2-ethylsulfanylbenzamide
SMILESC#CCCNC(=O)c1ccccc1SCC
InChIInChI=1S/C13H15NOS/c1-3-5-10-14-13(15)11-8-6-7-9-12(11)16-4-2/h1,6-9H,4-5,10H2,2H3,(H,14,15)
InChIKeyNONWFTZFQQADLL-UHFFFAOYSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]benzamide
CID 95984626
2-ethylsulfanyl-N-(2-phenoxyethyl)benzamide
CID 32935041
2-ethyl-N-pent-4-ynylbenzamide
CID 103816602
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
N-but-3-ynyl-2,2-diphenylacetamide
CID 90537904
N-[2-(2-chlorophenyl)-2-methoxyethyl]-2-ethylsulfanylbenzamide
CID 90623752
2-[(2-ethylsulfanylbenzoyl)amino]benzoic acid
CID 17204466
[2-(propylcarbamoyl)phenyl] thiocyanate
CID 13349304
N-[(2-ethoxyphenyl)methyl]-2-ethylsulfanylbenzamide
CID 53285872
N-butyl-2-methylsulfanylbenzamide
CID 59510338
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-ethylsulfanylbenzamide
CID 97105946
2-[(2-ethylsulfanylbenzoyl)amino]benzamide
CID 4631713

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-ethylsulfanylbenzamide?
The IUPAC name of N-but-3-ynyl-2-ethylsulfanylbenzamide (CID 90537926) is N-but-3-ynyl-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-but-3-ynyl-2-ethylsulfanylbenzamide?
The canonical SMILES for N-but-3-ynyl-2-ethylsulfanylbenzamide is C#CCCNC(=O)c1ccccc1SCC.
What is the InChIKey of N-but-3-ynyl-2-ethylsulfanylbenzamide?
The InChIKey is NONWFTZFQQADLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-3-5-10-14-13(15)11-8-6-7-9-12(11)16-4-2/h1,6-9H,4-5,10H2,2H3,(H,14,15).
What are the key properties of N-but-3-ynyl-2-ethylsulfanylbenzamide?
N-but-3-ynyl-2-ethylsulfanylbenzamide has a molecular weight of 233.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-ethylsulfanylbenzamide is sourced from PubChem (CID 90537926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).