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

C16H24O4S — CID 70248872

IUPACditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(S2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24O4S/c1-15(2,3)19-13(17)11-9-7-8-10(21-9)12(11)14(18)20-16(4,5)6/h7-12H,1-6H3
InChIKeyKWMRZTJPWITNJP-UHFFFAOYSA-N
MW312.43 g/mol
LogP2.96
Rot. Bonds2

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

ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 70248872) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID70248872
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Nameditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C2C=CC(S2)C1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24O4S/c1-15(2,3)19-13(17)11-9-7-8-10(21-9)12(11)14(18)20-16(4,5)6/h7-12H,1-6H3
InChIKeyKWMRZTJPWITNJP-UHFFFAOYSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 70248872) is ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC(C)(C)OC(=O)C1C2C=CC(S2)C1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is KWMRZTJPWITNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-15(2,3)19-13(17)11-9-7-8-10(21-9)12(11)14(18)20-16(4,5)6/h7-12H,1-6H3.
What are the key properties of ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 312.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 70248872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).