ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate

C18H17FO2S — CID 54157170

IUPACethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)Cc1cc(F)ccc1S2
InChIInChI=1S/C18H17FO2S/c1-3-21-18(20)11(2)12-4-6-16-13(8-12)9-14-10-15(19)5-7-17(14)22-16/h4-8,10-11H,3,9H2,1-2H3
InChIKeyOLWVILJSACPVBC-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.55
Rot. Bonds3

About ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate

ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate (PubChem CID 54157170) has the molecular formula C18H17FO2S and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate
PubChem CID54157170
Molecular FormulaC18H17FO2S
Molecular Weight316.40 g/mol
Exact Mass316.09
IUPAC Nameethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)Cc1cc(F)ccc1S2
InChIInChI=1S/C18H17FO2S/c1-3-21-18(20)11(2)12-4-6-16-13(8-12)9-14-10-15(19)5-7-17(14)22-16/h4-8,10-11H,3,9H2,1-2H3
InChIKeyOLWVILJSACPVBC-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate?
The IUPAC name of ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate (CID 54157170) is ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate?
The canonical SMILES for ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate is CCOC(=O)C(C)c1ccc2c(c1)Cc1cc(F)ccc1S2.
What is the InChIKey of ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate?
The InChIKey is OLWVILJSACPVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2S/c1-3-21-18(20)11(2)12-4-6-16-13(8-12)9-14-10-15(19)5-7-17(14)22-16/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate?
ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate has a molecular weight of 316.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-fluoro-9H-thioxanthen-2-yl)propanoate is sourced from PubChem (CID 54157170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).