methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

C14H16F2O2S — CID 107776376

IUPACmethyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H16F2O2S/c1-18-13(17)7-14(2-3-14)9-19-8-10-4-11(15)6-12(16)5-10/h4-6H,2-3,7-9H2,1H3
InChIKeyQEHMRAVBCBMKEX-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776376) has the molecular formula C14H16F2O2S and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776376
Molecular FormulaC14H16F2O2S
Molecular Weight286.34 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C14H16F2O2S/c1-18-13(17)7-14(2-3-14)9-19-8-10-4-11(15)6-12(16)5-10/h4-6H,2-3,7-9H2,1H3
InChIKeyQEHMRAVBCBMKEX-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107776376) is methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cc(F)cc(F)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is QEHMRAVBCBMKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2S/c1-18-13(17)7-14(2-3-14)9-19-8-10-4-11(15)6-12(16)5-10/h4-6H,2-3,7-9H2,1H3.
What are the key properties of methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 286.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3,5-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).