diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate

C12H16O4S — CID 14792534

IUPACdiethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)SC2C=CC1C2
InChIInChI=1S/C12H16O4S/c1-3-15-10(13)12(11(14)16-4-2)8-5-6-9(7-8)17-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRPTOOANWRASWRE-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.54
Rot. Bonds4

About diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate

diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate (PubChem CID 14792534) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
PubChem CID14792534
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Namediethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)SC2C=CC1C2
InChIInChI=1S/C12H16O4S/c1-3-15-10(13)12(11(14)16-4-2)8-5-6-9(7-8)17-12/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRPTOOANWRASWRE-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 3,3-dimethylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 59371054
diethyl (3R,5R)-3,5-bis(4-methylphenyl)thiolane-2,2-dicarboxylate
CID 102332393
(2-ethoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl)-oxophosphanium
CID 135041748
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
ethyl (1R,2S,4S)-2-(diethylcarbamoyloxy)-3,3-difluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102095066
ethyl 2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14593070
ethyl (1R,2S,4R)-2-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 93483976
ethyl 3-[ethoxy(hydroxy)methyl]-2-oxabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 167086259
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
ethyl 2,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 10846320
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
2,3-diethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 22261276

Frequently Asked Questions

What is the IUPAC name of diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate?
The IUPAC name of diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate (CID 14792534) is diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate.
What is the SMILES notation for diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate?
The canonical SMILES for diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)SC2C=CC1C2.
What is the InChIKey of diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate?
The InChIKey is RPTOOANWRASWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-3-15-10(13)12(11(14)16-4-2)8-5-6-9(7-8)17-12/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate?
diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate has a molecular weight of 256.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-thiabicyclo[2.2.1]hept-5-ene-3,3-dicarboxylate is sourced from PubChem (CID 14792534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).