O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate

C12H12O3S — CID 6450715

IUPACO-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
SMILESCCOC(=S)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O3S/c1-2-13-12(16)6-4-9-3-5-10-11(7-9)15-8-14-10/h3-7H,2,8H2,1H3/b6-4+
InChIKeySQYGWABCYSWYMD-GQCTYLIASA-N
MW236.29 g/mol
LogP2.79
Rot. Bonds3

About O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate

O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate (PubChem CID 6450715) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate.

Molecular Properties

Compound NameO-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
PubChem CID6450715
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC NameO-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
SMILESCCOC(=S)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C12H12O3S/c1-2-13-12(16)6-4-9-3-5-10-11(7-9)15-8-14-10/h3-7H,2,8H2,1H3/b6-4+
InChIKeySQYGWABCYSWYMD-GQCTYLIASA-N
XLogP2.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
ethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 1022762
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
ethyl 2-acetyloxy-6-[2-(1,3-benzodioxol-5-yl)ethenyl]benzoate
CID 75210614
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9337594
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356

Frequently Asked Questions

What is the IUPAC name of O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
The IUPAC name of O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate (CID 6450715) is O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate.
What is the SMILES notation for O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
The canonical SMILES for O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate is CCOC(=S)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
The InChIKey is SQYGWABCYSWYMD-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12O3S/c1-2-13-12(16)6-4-9-3-5-10-11(7-9)15-8-14-10/h3-7H,2,8H2,1H3/b6-4+.
What are the key properties of O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate?
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate has a molecular weight of 236.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate is sourced from PubChem (CID 6450715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).