ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate

C17H21FO2S — CID 69319826

IUPACethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate
SMILESCCOC(=O)C1CC2(CC2)CC1CSc1ccc(F)cc1
InChIInChI=1S/C17H21FO2S/c1-2-20-16(19)15-10-17(7-8-17)9-12(15)11-21-14-5-3-13(18)4-6-14/h3-6,12,15H,2,7-11H2,1H3
InChIKeyJRXSLXVTHNOWFG-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.29
Rot. Bonds5

About ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate

ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate (PubChem CID 69319826) has the molecular formula C17H21FO2S and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate
PubChem CID69319826
Molecular FormulaC17H21FO2S
Molecular Weight308.42 g/mol
Exact Mass308.12
IUPAC Nameethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate
SMILESCCOC(=O)C1CC2(CC2)CC1CSc1ccc(F)cc1
InChIInChI=1S/C17H21FO2S/c1-2-20-16(19)15-10-17(7-8-17)9-12(15)11-21-14-5-3-13(18)4-6-14/h3-6,12,15H,2,7-11H2,1H3
InChIKeyJRXSLXVTHNOWFG-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate (CID 69319826) is ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate is CCOC(=O)C1CC2(CC2)CC1CSc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate?
The InChIKey is JRXSLXVTHNOWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO2S/c1-2-20-16(19)15-10-17(7-8-17)9-12(15)11-21-14-5-3-13(18)4-6-14/h3-6,12,15H,2,7-11H2,1H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate?
ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)sulfanylmethyl]spiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 69319826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).