3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol

C12H13F3O2S — CID 145171131

IUPAC3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol
SMILESCCOC1(OC)c2c(S)ccc(F)c2C(F)C1F
InChIInChI=1S/C12H13F3O2S/c1-3-17-12(16-2)9-7(18)5-4-6(13)8(9)10(14)11(12)15/h4-5,10-11,18H,3H2,1-2H3
InChIKeyLWCQKFMXHKAGLT-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.31
Rot. Bonds3

About 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol

3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol (PubChem CID 145171131) has the molecular formula C12H13F3O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol.

Molecular Properties

Compound Name3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol
PubChem CID145171131
Molecular FormulaC12H13F3O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol
SMILESCCOC1(OC)c2c(S)ccc(F)c2C(F)C1F
InChIInChI=1S/C12H13F3O2S/c1-3-17-12(16-2)9-7(18)5-4-6(13)8(9)10(14)11(12)15/h4-5,10-11,18H,3H2,1-2H3
InChIKeyLWCQKFMXHKAGLT-UHFFFAOYSA-N
XLogP3.31
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol?
The IUPAC name of 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol (CID 145171131) is 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol.
What is the SMILES notation for 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol?
The canonical SMILES for 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol is CCOC1(OC)c2c(S)ccc(F)c2C(F)C1F.
What is the InChIKey of 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol?
The InChIKey is LWCQKFMXHKAGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c1-3-17-12(16-2)9-7(18)5-4-6(13)8(9)10(14)11(12)15/h4-5,10-11,18H,3H2,1-2H3.
What are the key properties of 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol?
3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol has a molecular weight of 278.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,2,7-trifluoro-3-methoxy-1,2-dihydroindene-4-thiol is sourced from PubChem (CID 145171131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).