10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one

C12H14OS — CID 58043635

IUPAC10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one
SMILESCC1(C)Cc2sc3c(c2C1)CCC3=O
InChIInChI=1S/C12H14OS/c1-12(2)5-8-7-3-4-9(13)11(7)14-10(8)6-12/h3-6H2,1-2H3
InChIKeyPWWBNXXNEUXNKW-UHFFFAOYSA-N
MW206.31 g/mol
LogP3.00
Rot. Bonds

About 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one

10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one (PubChem CID 58043635) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one.

Molecular Properties

Compound Name10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one
PubChem CID58043635
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one
SMILESCC1(C)Cc2sc3c(c2C1)CCC3=O
InChIInChI=1S/C12H14OS/c1-12(2)5-8-7-3-4-9(13)11(7)14-10(8)6-12/h3-6H2,1-2H3
InChIKeyPWWBNXXNEUXNKW-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one?
The IUPAC name of 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one (CID 58043635) is 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one.
What is the SMILES notation for 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one?
The canonical SMILES for 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one is CC1(C)Cc2sc3c(c2C1)CCC3=O.
What is the InChIKey of 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one?
The InChIKey is PWWBNXXNEUXNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-12(2)5-8-7-3-4-9(13)11(7)14-10(8)6-12/h3-6H2,1-2H3.
What are the key properties of 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one?
10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one has a molecular weight of 206.31 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-7-thiatricyclo[6.3.0.02,6]undeca-1(8),2(6)-dien-5-one is sourced from PubChem (CID 58043635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).