2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide

C13H17NO2S — CID 75407167

IUPAC2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide
SMILESC/C=C/CSCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C13H17NO2S/c1-2-3-7-17-10-11-5-4-6-12(8-11)16-9-13(14)15/h2-6,8H,7,9-10H2,1H3,(H2,14,15)/b3-2+
InChIKeySQMCDIJVAGWRGV-NSCUHMNNSA-N
MW251.35 g/mol
LogP2.36
Rot. Bonds7

About 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide

2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide (PubChem CID 75407167) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide
PubChem CID75407167
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide
SMILESC/C=C/CSCc1cccc(OCC(N)=O)c1
InChIInChI=1S/C13H17NO2S/c1-2-3-7-17-10-11-5-4-6-12(8-11)16-9-13(14)15/h2-6,8H,7,9-10H2,1H3,(H2,14,15)/b3-2+
InChIKeySQMCDIJVAGWRGV-NSCUHMNNSA-N
XLogP2.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2-fluorophenyl)sulfanylmethyl]phenoxy]acetamide
CID 47476847
2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetamide
CID 71935665
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
(2S)-2-amino-N-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119746713
2-[3-(2-methylprop-2-enoxy)phenyl]acetamide
CID 170769259
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591
4-(3-ethylphenoxy)butanamide
CID 82040637
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
[3-(2-amino-2-oxoethoxy)phenyl]methylideneoxidanium
CID 163560789
N-[3-(2-amino-2-oxoethoxy)phenyl]-3-oxobutanamide
CID 61251264
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
methyl thiohypochlorite;2-phenoxyacetamide
CID 143004120

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide (CID 75407167) is 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide is C/C=C/CSCc1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide?
The InChIKey is SQMCDIJVAGWRGV-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-3-7-17-10-11-5-4-6-12(8-11)16-9-13(14)15/h2-6,8H,7,9-10H2,1H3,(H2,14,15)/b3-2+.
What are the key properties of 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide?
2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide has a molecular weight of 251.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-but-2-enyl]sulfanylmethyl]phenoxy]acetamide is sourced from PubChem (CID 75407167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).