methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate

C16H19FO3S — CID 107777673

IUPACmethyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(C)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FO3S/c1-11(15(19)12-3-5-13(17)6-4-12)21-10-16(7-8-16)9-14(18)20-2/h3-6,11H,7-10H2,1-2H3
InChIKeyCGIHJKWEOSCSII-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777673) has the molecular formula C16H19FO3S and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777673
Molecular FormulaC16H19FO3S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC Namemethyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(C)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FO3S/c1-11(15(19)12-3-5-13(17)6-4-12)21-10-16(7-8-16)9-14(18)20-2/h3-6,11H,7-10H2,1-2H3
InChIKeyCGIHJKWEOSCSII-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777708
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[[1-(diethylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107776024
3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]-2-methylbutanoic acid
CID 107775863
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184
3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
CID 107777149
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 114000219
methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777661
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107776858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate (CID 107777673) is methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSC(C)C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is CGIHJKWEOSCSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO3S/c1-11(15(19)12-3-5-13(17)6-4-12)21-10-16(7-8-16)9-14(18)20-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 310.39 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).