methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

C14H14BrF3O2S — CID 107776858

IUPACmethyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3O2S/c1-20-12(19)7-13(4-5-13)8-21-11-6-9(15)2-3-10(11)14(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyLFPCLNUPPZUUSU-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.90
Rot. Bonds5

About methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776858) has the molecular formula C14H14BrF3O2S and a molecular weight of 383.23 g/mol. Its IUPAC name is methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776858
Molecular FormulaC14H14BrF3O2S
Molecular Weight383.23 g/mol
Exact Mass381.98
IUPAC Namemethyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(Br)ccc2C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3O2S/c1-20-12(19)7-13(4-5-13)8-21-11-6-9(15)2-3-10(11)14(16,17)18/h2-3,6H,4-5,7-8H2,1H3
InChIKeyLFPCLNUPPZUUSU-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777110
methyl 2-[1-[[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778412
methyl 2-[1-[[4-[(1S)-1-aminoethyl]-2-bromophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777524
methyl 2-[1-[[4-fluoro-2-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778467
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 107285737
methyl 2-[1-[[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778453
methyl 2-[1-[(3-bromo-2-cyanophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777093
methyl 2-[1-[(4-bromo-5-fluoro-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776916
3,5-difluoro-4-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]benzoic acid
CID 107777149
methyl 2-[1-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107777673
methyl 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107776858) is methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(Br)ccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is LFPCLNUPPZUUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3O2S/c1-20-12(19)7-13(4-5-13)8-21-11-6-9(15)2-3-10(11)14(16,17)18/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 383.23 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[5-bromo-2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).