N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide

C12H13NO2S — CID 10823655

IUPACN-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide
SMILESC=C(NC(C)=O)C(=C)S(=O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-9(13-11(3)14)10(2)16(15)12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14)
InChIKeyGBUBUFASMNWBQU-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.96
Rot. Bonds4

About N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide

N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide (PubChem CID 10823655) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide
PubChem CID10823655
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameN-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide
SMILESC=C(NC(C)=O)C(=C)S(=O)c1ccccc1
InChIInChI=1S/C12H13NO2S/c1-9(13-11(3)14)10(2)16(15)12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14)
InChIKeyGBUBUFASMNWBQU-UHFFFAOYSA-N
XLogP1.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 2766974
3-[(2-fluorophenyl)sulfonyl]-4,6-dimethyl-2(1H)-pyridinone
CID 1483835
5-Chloro-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone
CID 3249236
4,6-dimethyl-3-[(4-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 3762987
4,6-dimethyl-3-[(3-methylphenyl)sulfonyl]-2(1H)-pyridinone
CID 4584813
2-(Phenylsulfinyl)acetamide
CID 12335699
2-(benzenesulfonyl)-N-tert-butylacetamide
CID 851315
Acetamide, N-[1-methylene-2-(phenylthio)-2-propenyl]-
CID 10798920
5-acetyl-3-(benzenesulfonyl)-6-methyl-1H-pyridin-2-one
CID 76315702
N-(1,1-dioxo-4-phenylsulfanyl-2,5-dihydrothiophen-3-yl)acetamide
CID 10493246
Phenylsulfinylmaleimide
CID 129736933
N-[(E)-2-(benzenesulfonyl)-2-chloro-1-cyanoethenyl]acetamide
CID 134920774

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide?
The IUPAC name of N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide (CID 10823655) is N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide.
What is the SMILES notation for N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide?
The canonical SMILES for N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide is C=C(NC(C)=O)C(=C)S(=O)c1ccccc1.
What is the InChIKey of N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide?
The InChIKey is GBUBUFASMNWBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(13-11(3)14)10(2)16(15)12-7-5-4-6-8-12/h4-8H,1-2H2,3H3,(H,13,14).
What are the key properties of N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide?
N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide has a molecular weight of 235.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfinyl)buta-1,3-dien-2-yl]acetamide is sourced from PubChem (CID 10823655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).