1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one

C12H16O3S2 — CID 156744624

IUPAC1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one
SMILESCC(C)COc1sc(S(C)=O)c2c1CCC2=O
InChIInChI=1S/C12H16O3S2/c1-7(2)6-15-11-8-4-5-9(13)10(8)12(16-11)17(3)14/h7H,4-6H2,1-3H3
InChIKeyBBHWKZXKVBRDJB-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one

1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one (PubChem CID 156744624) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one.

Molecular Properties

Compound Name1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one
PubChem CID156744624
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one
SMILESCC(C)COc1sc(S(C)=O)c2c1CCC2=O
InChIInChI=1S/C12H16O3S2/c1-7(2)6-15-11-8-4-5-9(13)10(8)12(16-11)17(3)14/h7H,4-6H2,1-3H3
InChIKeyBBHWKZXKVBRDJB-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
The IUPAC name of 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one (CID 156744624) is 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one.
What is the SMILES notation for 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
The canonical SMILES for 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one is CC(C)COc1sc(S(C)=O)c2c1CCC2=O.
What is the InChIKey of 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
The InChIKey is BBHWKZXKVBRDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-7(2)6-15-11-8-4-5-9(13)10(8)12(16-11)17(3)14/h7H,4-6H2,1-3H3.
What are the key properties of 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one has a molecular weight of 272.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one is sourced from PubChem (CID 156744624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).