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

C12H14OS — CID 118480030

IUPAC1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one
SMILESCc1sc(C)c2c1CC1CC(=O)CC21
InChIInChI=1S/C12H14OS/c1-6-10-4-8-3-9(13)5-11(8)12(10)7(2)14-6/h8,11H,3-5H2,1-2H3
InChIKeyZJJOIJGTSTUXEN-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.98
Rot. Bonds

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

1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one (PubChem CID 118480030) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one.

Molecular Properties

Compound Name1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one
PubChem CID118480030
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one
SMILESCc1sc(C)c2c1CC1CC(=O)CC21
InChIInChI=1S/C12H14OS/c1-6-10-4-8-3-9(13)5-11(8)12(10)7(2)14-6/h8,11H,3-5H2,1-2H3
InChIKeyZJJOIJGTSTUXEN-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
The IUPAC name of 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one (CID 118480030) is 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one.
What is the SMILES notation for 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
The canonical SMILES for 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one is Cc1sc(C)c2c1CC1CC(=O)CC21.
What is the InChIKey of 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
The InChIKey is ZJJOIJGTSTUXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-6-10-4-8-3-9(13)5-11(8)12(10)7(2)14-6/h8,11H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one?
1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one has a molecular weight of 206.31 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,6,6a,7-tetrahydro-3bH-pentaleno[1,2-c]thiophen-5-one is sourced from PubChem (CID 118480030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).