methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate

C16H19FO3S — CID 107777708

IUPACmethyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FO3S/c1-20-15(19)10-16(7-8-16)11-21-9-6-14(18)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3
InChIKeyGIRJEEUYRCYQDT-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.47
Rot. Bonds8

About methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777708) has the molecular formula C16H19FO3S and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777708
Molecular FormulaC16H19FO3S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FO3S/c1-20-15(19)10-16(7-8-16)11-21-9-6-14(18)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3
InChIKeyGIRJEEUYRCYQDT-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Cyclopropylsulfanyl-1-(2,4-difluorophenyl)ethanone
CID 10656951
2-(2-Acetoxyethyl)thio-2',4'-difluoroacetophenone
CID 10659915
2-(2-Acetoxyethylthio)-2,2,2',4'-tetrafluoroacetophenone
CID 10710064
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
[1-Ethoxycarbothioylsulfanyl-4-(4-fluorophenyl)-4-oxobutyl] 2,2-dimethylpropanoate
CID 11234563
O-Ethyl S-(2-(4-fluorophenyl)-2-oxoethyl) carbonodithioate
CID 11322873
Ethyl 2-diethoxyphosphoryl-3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methylpentanoate
CID 10694763
tert-butyl (2S)-2-benzylsulfanyl-2-fluoro-3-oxo-3-phenylpropanoate
CID 101795352
dimethyl (3R)-2-ethoxycarbothioylsulfanyl-3-[2-(4-fluorophenyl)-2-oxoethyl]cyclopropane-1,1-dicarboxylate
CID 134970494
2-(4-Fluoropentylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
CID 164666712
2-(5-Fluoropentan-2-ylsulfanyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-en-1-one
CID 164666713
2-Butylsulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 166441544

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate (CID 107777708) is methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is GIRJEEUYRCYQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3S/c1-20-15(19)10-16(7-8-16)11-21-9-6-14(18)12-2-4-13(17)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 310.39 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).