ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate

C16H16O2S — CID 102360536

IUPACethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate
SMILESCCOC(=O)C1=C(C)c2c(sc3ccccc23)C1C
InChIInChI=1S/C16H16O2S/c1-4-18-16(17)13-9(2)14-11-7-5-6-8-12(11)19-15(14)10(13)3/h5-8,10H,4H2,1-3H3
InChIKeyCUYGTCMHPMIRRX-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.36
Rot. Bonds2

About ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate

ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate (PubChem CID 102360536) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate
PubChem CID102360536
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Nameethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate
SMILESCCOC(=O)C1=C(C)c2c(sc3ccccc23)C1C
InChIInChI=1S/C16H16O2S/c1-4-18-16(17)13-9(2)14-11-7-5-6-8-12(11)19-15(14)10(13)3/h5-8,10H,4H2,1-3H3
InChIKeyCUYGTCMHPMIRRX-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate (CID 102360536) is ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate is CCOC(=O)C1=C(C)c2c(sc3ccccc23)C1C.
What is the InChIKey of ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate?
The InChIKey is CUYGTCMHPMIRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-4-18-16(17)13-9(2)14-11-7-5-6-8-12(11)19-15(14)10(13)3/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate?
ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-3H-cyclopenta[b][1]benzothiole-2-carboxylate is sourced from PubChem (CID 102360536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).