6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene

C14H22S — CID 12552001

IUPAC6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene
SMILESCC(C)(C)C1c2cscc2C1C(C)(C)C
InChIInChI=1S/C14H22S/c1-13(2,3)11-9-7-15-8-10(9)12(11)14(4,5)6/h7-8,11-12H,1-6H3
InChIKeyBVEJJEZHBZKDKR-UHFFFAOYSA-N
MW222.40 g/mol
LogP5.02
Rot. Bonds

About 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene

6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene (PubChem CID 12552001) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene.

Molecular Properties

Compound Name6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene
PubChem CID12552001
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene
SMILESCC(C)(C)C1c2cscc2C1C(C)(C)C
InChIInChI=1S/C14H22S/c1-13(2,3)11-9-7-15-8-10(9)12(11)14(4,5)6/h7-8,11-12H,1-6H3
InChIKeyBVEJJEZHBZKDKR-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene?
The IUPAC name of 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene (CID 12552001) is 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene.
What is the SMILES notation for 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene?
The canonical SMILES for 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene is CC(C)(C)C1c2cscc2C1C(C)(C)C.
What is the InChIKey of 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene?
The InChIKey is BVEJJEZHBZKDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-13(2,3)11-9-7-15-8-10(9)12(11)14(4,5)6/h7-8,11-12H,1-6H3.
What are the key properties of 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene?
6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene has a molecular weight of 222.40 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-3-thiabicyclo[3.2.0]hepta-1,4-diene is sourced from PubChem (CID 12552001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).