N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide

C18H19NO2S — CID 142964491

IUPACN-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide
SMILESC=CC(CSC1=CC=CCC1)NC(=O)c1ccccc1C=O
InChIInChI=1S/C18H19NO2S/c1-2-15(13-22-16-9-4-3-5-10-16)19-18(21)17-11-7-6-8-14(17)12-20/h2-4,6-9,11-12,15H,1,5,10,13H2,(H,19,21)
InChIKeyJTANFKNVZMPNEG-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.75
Rot. Bonds7

About N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide

N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide (PubChem CID 142964491) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide.

Molecular Properties

Compound NameN-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide
PubChem CID142964491
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC NameN-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide
SMILESC=CC(CSC1=CC=CCC1)NC(=O)c1ccccc1C=O
InChIInChI=1S/C18H19NO2S/c1-2-15(13-22-16-9-4-3-5-10-16)19-18(21)17-11-7-6-8-14(17)12-20/h2-4,6-9,11-12,15H,1,5,10,13H2,(H,19,21)
InChIKeyJTANFKNVZMPNEG-UHFFFAOYSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide?
The IUPAC name of N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide (CID 142964491) is N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide.
What is the SMILES notation for N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide?
The canonical SMILES for N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide is C=CC(CSC1=CC=CCC1)NC(=O)c1ccccc1C=O.
What is the InChIKey of N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide?
The InChIKey is JTANFKNVZMPNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-2-15(13-22-16-9-4-3-5-10-16)19-18(21)17-11-7-6-8-14(17)12-20/h2-4,6-9,11-12,15H,1,5,10,13H2,(H,19,21).
What are the key properties of N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide?
N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide has a molecular weight of 313.42 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexa-1,3-dien-1-ylsulfanylbut-3-en-2-yl)-2-formylbenzamide is sourced from PubChem (CID 142964491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).