ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate

C12H16O2S — CID 22034318

IUPACethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1CSC2C=CC=CCC21
InChIInChI=1S/C12H16O2S/c1-2-14-12(13)10-8-15-11-7-5-3-4-6-9(10)11/h3-5,7,9-11H,2,6,8H2,1H3
InChIKeySGKLWTYTGXPFLN-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.41
Rot. Bonds2

About ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate

ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 22034318) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID22034318
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Nameethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)C1CSC2C=CC=CCC21
InChIInChI=1S/C12H16O2S/c1-2-14-12(13)10-8-15-11-7-5-3-4-6-9(10)11/h3-5,7,9-11H,2,6,8H2,1H3
InChIKeySGKLWTYTGXPFLN-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate (CID 22034318) is ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)C1CSC2C=CC=CCC21.
What is the InChIKey of ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is SGKLWTYTGXPFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-2-14-12(13)10-8-15-11-7-5-3-4-6-9(10)11/h3-5,7,9-11H,2,6,8H2,1H3.
What are the key properties of ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3a,4,8a-tetrahydro-2H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 22034318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).