methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate

C12H16O2S — CID 106664682

IUPACmethyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1csc2c1C(C)CC2(C)C
InChIInChI=1S/C12H16O2S/c1-7-5-12(2,3)10-9(7)8(6-15-10)11(13)14-4/h6-7H,5H2,1-4H3
InChIKeyKUGHAOMHRWSCSW-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.32
Rot. Bonds1

About methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate

methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate (PubChem CID 106664682) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate
PubChem CID106664682
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1csc2c1C(C)CC2(C)C
InChIInChI=1S/C12H16O2S/c1-7-5-12(2,3)10-9(7)8(6-15-10)11(13)14-4/h6-7H,5H2,1-4H3
InChIKeyKUGHAOMHRWSCSW-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate (CID 106664682) is methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate is COC(=O)c1csc2c1C(C)CC2(C)C.
What is the InChIKey of methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate?
The InChIKey is KUGHAOMHRWSCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-7-5-12(2,3)10-9(7)8(6-15-10)11(13)14-4/h6-7H,5H2,1-4H3.
What are the key properties of methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate?
methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,6,6-trimethyl-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 106664682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).