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

C12H16O2S2 — CID 156744625

IUPAC1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one
SMILESCSc1sc(OCC(C)C)c2c1C(=O)CC2
InChIInChI=1S/C12H16O2S2/c1-7(2)6-14-11-8-4-5-9(13)10(8)12(15-3)16-11/h7H,4-6H2,1-3H3
InChIKeyLVFDRCANDRBKBR-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.63
Rot. Bonds4

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

1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one (PubChem CID 156744625) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one.

Molecular Properties

Compound Name1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one
PubChem CID156744625
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one
SMILESCSc1sc(OCC(C)C)c2c1C(=O)CC2
InChIInChI=1S/C12H16O2S2/c1-7(2)6-14-11-8-4-5-9(13)10(8)12(15-3)16-11/h7H,4-6H2,1-3H3
InChIKeyLVFDRCANDRBKBR-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfonyl-6H-cyclopenta[c]thiophen-4-one
CID 156406028
5-Fluoro-1-(2-methylpropoxy)-3-methylsulfonyl-5,6-dihydrocyclopenta[c]thiophen-4-one
CID 156406139
5-Fluoro-1-(2-methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one
CID 156438030
5,5-difluoro-1-(2-methylpropoxy)-3-methylsulfinyl-6H-cyclopenta[c]thiophen-4-one
CID 156744627
1-(2-Methylpropoxy)-3-methylsulfonyl-5,6-dihydrocyclopenta[c]thiophen-4-one
CID 156405876
1-(2-Methylpropoxy)-3-methylsulfinyl-5,6-dihydrocyclopenta[c]thiophen-4-one
CID 156744624

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
The IUPAC name of 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one (CID 156744625) is 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one.
What is the SMILES notation for 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
The canonical SMILES for 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one is CSc1sc(OCC(C)C)c2c1C(=O)CC2.
What is the InChIKey of 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
The InChIKey is LVFDRCANDRBKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-7(2)6-14-11-8-4-5-9(13)10(8)12(15-3)16-11/h7H,4-6H2,1-3H3.
What are the key properties of 1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one?
1-(2-methylpropoxy)-3-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one has a molecular weight of 256.39 g/mol, XLogP of 3.63, 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-methylsulfanyl-5,6-dihydrocyclopenta[c]thiophen-4-one is sourced from PubChem (CID 156744625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).