10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one

C12H14OS — CID 90201756

IUPAC10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one
SMILESCCc1sc(C)c2c1C1CC(=O)C1C2
InChIInChI=1S/C12H14OS/c1-3-11-12-7(6(2)14-11)4-8-9(12)5-10(8)13/h8-9H,3-5H2,1-2H3
InChIKeyFGEGFCKGIHVORG-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.85
Rot. Bonds1

About 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one

10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one (PubChem CID 90201756) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one.

Molecular Properties

Compound Name10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one
PubChem CID90201756
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one
SMILESCCc1sc(C)c2c1C1CC(=O)C1C2
InChIInChI=1S/C12H14OS/c1-3-11-12-7(6(2)14-11)4-8-9(12)5-10(8)13/h8-9H,3-5H2,1-2H3
InChIKeyFGEGFCKGIHVORG-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one?
The IUPAC name of 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one (CID 90201756) is 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one.
What is the SMILES notation for 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one?
The canonical SMILES for 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one is CCc1sc(C)c2c1C1CC(=O)C1C2.
What is the InChIKey of 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one?
The InChIKey is FGEGFCKGIHVORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-3-11-12-7(6(2)14-11)4-8-9(12)5-10(8)13/h8-9H,3-5H2,1-2H3.
What are the key properties of 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one?
10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one has a molecular weight of 206.31 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-8-methyl-9-thiatricyclo[5.3.0.02,5]deca-1(10),7-dien-4-one is sourced from PubChem (CID 90201756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).