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

C14H15F3O2S — CID 107777110

IUPACmethyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H15F3O2S/c1-19-12(18)8-13(6-7-13)9-20-11-5-3-2-4-10(11)14(15,16)17/h2-5H,6-9H2,1H3
InChIKeyJOECAXVNIYAQQO-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.14
Rot. Bonds5

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

methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777110) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777110
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Namemethyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C14H15F3O2S/c1-19-12(18)8-13(6-7-13)9-20-11-5-3-2-4-10(11)14(15,16)17/h2-5H,6-9H2,1H3
InChIKeyJOECAXVNIYAQQO-UHFFFAOYSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate (CID 107777110) is methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is JOECAXVNIYAQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-19-12(18)8-13(6-7-13)9-20-11-5-3-2-4-10(11)14(15,16)17/h2-5H,6-9H2,1H3.
What are the key properties of methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 304.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).