prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate

C12H12O4S — CID 154573795

IUPACprop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESC=CCOC(=O)[C@@H]1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1
InChIKeyFZYNHWOAZRRURO-SNVBAGLBSA-N
MW252.29 g/mol
LogP1.29
Rot. Bonds3

About prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate

prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate (PubChem CID 154573795) has the molecular formula C12H12O4S and a molecular weight of 252.29 g/mol. Its IUPAC name is prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate
PubChem CID154573795
Molecular FormulaC12H12O4S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Nameprop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate
SMILESC=CCOC(=O)[C@@H]1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1
InChIKeyFZYNHWOAZRRURO-SNVBAGLBSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-en-1-yl 1,1-dioxo-1lambda6-benzothiophene-3-carboxylate
CID 1738242
2-(1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophen-3-yl)acetic acid
CID 21618467
2,3-Dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
1,1-Dioxo-2,3-dihydro-1lambda6-benzothiophene-3-carboxylic acid
CID 43523000
2-(Tetrahydrofuran-2-one-3yl)benzene sulfonamide
CID 13885193
4-Methylsulfonylphenyl furanone
CID 129847198
Difluoro-(2-methanesulfonyl-phenyl)-acetic acid ethyl ester
CID 57722706
Methyl 2,3-dihydro-1-benzothiophene-3-carboxylate
CID 584922
propyl (2S,3R)-1,1-dioxo-2-sulfanyl-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 154572766
Prop-2-enyl 2-(benzenesulfonyl)-2-phenylpropanoate
CID 25111405
ethyl (2R,3S)-1,1-dioxo-3-phenylthiolane-2-carboxylate
CID 101497191
4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one
CID 10109260

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate?
The IUPAC name of prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate (CID 154573795) is prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate is C=CCOC(=O)[C@@H]1CS(=O)(=O)c2ccccc21.
What is the InChIKey of prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate?
The InChIKey is FZYNHWOAZRRURO-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12O4S/c1-2-7-16-12(13)10-8-17(14,15)11-6-4-3-5-9(10)11/h2-6,10H,1,7-8H2/t10-/m1/s1.
What are the key properties of prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate?
prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 154573795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).