dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C10H12O4S — CID 558725

IUPACdimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(S2)C1C(=O)OC
InChIInChI=1S/C10H12O4S/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h3-8H,1-2H3
InChIKeyXCYJCLXYWBLXAD-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.62
Rot. Bonds2

About dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 558725) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID558725
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namedimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C2C=CC(S2)C1C(=O)OC
InChIInChI=1S/C10H12O4S/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h3-8H,1-2H3
InChIKeyXCYJCLXYWBLXAD-UHFFFAOYSA-N
XLogP0.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.62
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

(1S,7R)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11480831
dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
7-Thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride
CID 556018
Methyl hydrogen 7-thiabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 558540
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
Ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122696
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
methyl (1S,6R)-6-ethylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 176425905
(1R,2R,6S,7S)-4-oxa-10-thiatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11298320
Methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate
CID 19038176
3-[(2-Methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20686267

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 558725) is dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C2C=CC(S2)C1C(=O)OC.
What is the InChIKey of dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is XCYJCLXYWBLXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h3-8H,1-2H3.
What are the key properties of dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 228.27 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 558725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).