ethyl 2-(7-fluorothianthren-2-yl)propanoate

C17H15FO2S2 — CID 54233517

IUPACethyl 2-(7-fluorothianthren-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)Sc1ccc(F)cc1S2
InChIInChI=1S/C17H15FO2S2/c1-3-20-17(19)10(2)11-4-6-13-15(8-11)21-14-7-5-12(18)9-16(14)22-13/h4-10H,3H2,1-2H3
InChIKeyQKXYQVXFIVPPFJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP5.11
Rot. Bonds3

About ethyl 2-(7-fluorothianthren-2-yl)propanoate

ethyl 2-(7-fluorothianthren-2-yl)propanoate (PubChem CID 54233517) has the molecular formula C17H15FO2S2 and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-(7-fluorothianthren-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(7-fluorothianthren-2-yl)propanoate
PubChem CID54233517
Molecular FormulaC17H15FO2S2
Molecular Weight334.44 g/mol
Exact Mass334.05
IUPAC Nameethyl 2-(7-fluorothianthren-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)Sc1ccc(F)cc1S2
InChIInChI=1S/C17H15FO2S2/c1-3-20-17(19)10(2)11-4-6-13-15(8-11)21-14-7-5-12(18)9-16(14)22-13/h4-10H,3H2,1-2H3
InChIKeyQKXYQVXFIVPPFJ-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluorothianthren-2-yl)propanoate?
The IUPAC name of ethyl 2-(7-fluorothianthren-2-yl)propanoate (CID 54233517) is ethyl 2-(7-fluorothianthren-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(7-fluorothianthren-2-yl)propanoate?
The canonical SMILES for ethyl 2-(7-fluorothianthren-2-yl)propanoate is CCOC(=O)C(C)c1ccc2c(c1)Sc1ccc(F)cc1S2.
What is the InChIKey of ethyl 2-(7-fluorothianthren-2-yl)propanoate?
The InChIKey is QKXYQVXFIVPPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2S2/c1-3-20-17(19)10(2)11-4-6-13-15(8-11)21-14-7-5-12(18)9-16(14)22-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(7-fluorothianthren-2-yl)propanoate?
ethyl 2-(7-fluorothianthren-2-yl)propanoate has a molecular weight of 334.44 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluorothianthren-2-yl)propanoate is sourced from PubChem (CID 54233517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).