3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one

C13H16OS — CID 90201840

IUPAC3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one
SMILESCCc1sc(C)c2c1C1CC(=O)CC1C2
InChIInChI=1S/C13H16OS/c1-3-12-13-10(7(2)15-12)5-8-4-9(14)6-11(8)13/h8,11H,3-6H2,1-2H3
InChIKeyYWGWRWATJIEPMW-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.24
Rot. Bonds1

About 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one

3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one (PubChem CID 90201840) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one.

Molecular Properties

Compound Name3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one
PubChem CID90201840
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one
SMILESCCc1sc(C)c2c1C1CC(=O)CC1C2
InChIInChI=1S/C13H16OS/c1-3-12-13-10(7(2)15-12)5-8-4-9(14)6-11(8)13/h8,11H,3-6H2,1-2H3
InChIKeyYWGWRWATJIEPMW-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
The IUPAC name of 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one (CID 90201840) is 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one.
What is the SMILES notation for 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
The canonical SMILES for 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one is CCc1sc(C)c2c1C1CC(=O)CC1C2.
What is the InChIKey of 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
The InChIKey is YWGWRWATJIEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-3-12-13-10(7(2)15-12)5-8-4-9(14)6-11(8)13/h8,11H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one has a molecular weight of 220.34 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one is sourced from PubChem (CID 90201840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).