methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

C15H17FO3S — CID 107777661

IUPACmethyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H17FO3S/c1-19-14(18)8-15(5-6-15)10-20-9-13(17)11-3-2-4-12(16)7-11/h2-4,7H,5-6,8-10H2,1H3
InChIKeyXZHXVYPQWRPGMC-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.08
Rot. Bonds7

About methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777661) has the molecular formula C15H17FO3S and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777661
Molecular FormulaC15H17FO3S
Molecular Weight296.36 g/mol
Exact Mass296.09
IUPAC Namemethyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H17FO3S/c1-19-14(18)8-15(5-6-15)10-20-9-13(17)11-3-2-4-12(16)7-11/h2-4,7H,5-6,8-10H2,1H3
InChIKeyXZHXVYPQWRPGMC-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (CID 107777661) is methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is XZHXVYPQWRPGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3S/c1-19-14(18)8-15(5-6-15)10-20-9-13(17)11-3-2-4-12(16)7-11/h2-4,7H,5-6,8-10H2,1H3.
What are the key properties of methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 296.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).