diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate

C14H18O4S — CID 57333026

IUPACdiethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate
SMILESCCOC(=O)[C@]12C=CS[C@@]1(C(=O)OCC)CC=CC2
InChIInChI=1S/C14H18O4S/c1-3-17-11(15)13-7-5-6-8-14(13,19-10-9-13)12(16)18-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t13-,14+/m0/s1
InChIKeyVAKOWRPNPAVENA-UONOGXRCSA-N
MW282.36 g/mol
LogP2.45
Rot. Bonds4

About diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate

diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate (PubChem CID 57333026) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate
PubChem CID57333026
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Namediethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate
SMILESCCOC(=O)[C@]12C=CS[C@@]1(C(=O)OCC)CC=CC2
InChIInChI=1S/C14H18O4S/c1-3-17-11(15)13-7-5-6-8-14(13,19-10-9-13)12(16)18-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t13-,14+/m0/s1
InChIKeyVAKOWRPNPAVENA-UONOGXRCSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,3,5-trimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846981
Ethyl 7-[3-(1-methylsulfanyloct-2-enyl)-2-oxooxolan-3-yl]hept-5-enoate
CID 54574039
ethyl 7-[3-[(E)-1-methylsulfanyloct-2-enyl]-2-oxooxolan-3-yl]hept-5-enoate
CID 70601961
ethyl (3aS,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
CID 10036118
ethyl (1R,2S)-1,4-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10798696
ethyl (1R,5S)-1,2,2,4-tetramethyl-5-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10800231
ethyl (1R,2S)-1,3-dimethyl-2-methylsulfanylcyclopent-3-ene-1-carboxylate
CID 10846319
ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
CID 15744644
ethyl (3aS,4S,7aR)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
CID 101638043
ethyl (3aR,4R,7aS)-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
CID 101638044
ethyl (3aS,4R,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
CID 101638045
ethyl (3aR,4S,5S,7aR)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
CID 101638046

Frequently Asked Questions

What is the IUPAC name of diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate?
The IUPAC name of diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate (CID 57333026) is diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate.
What is the SMILES notation for diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate?
The canonical SMILES for diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate is CCOC(=O)[C@]12C=CS[C@@]1(C(=O)OCC)CC=CC2.
What is the InChIKey of diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate?
The InChIKey is VAKOWRPNPAVENA-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-17-11(15)13-7-5-6-8-14(13,19-10-9-13)12(16)18-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate?
diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate has a molecular weight of 282.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aS,7aS)-4,7-dihydro-1-benzothiophene-3a,7a-dicarboxylate is sourced from PubChem (CID 57333026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).