methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

C14H16F2O2S — CID 114000207

IUPACmethyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2O2S/c1-18-13(17)7-14(4-5-14)9-19-8-10-2-3-11(15)12(16)6-10/h2-3,6H,4-5,7-9H2,1H3
InChIKeyOQIGFABZMRDJTO-UHFFFAOYSA-N
MW286.34 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000207) has the molecular formula C14H16F2O2S and a molecular weight of 286.34 g/mol. Its IUPAC name is methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID114000207
Molecular FormulaC14H16F2O2S
Molecular Weight286.34 g/mol
Exact Mass286.08
IUPAC Namemethyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C14H16F2O2S/c1-18-13(17)7-14(4-5-14)9-19-8-10-2-3-11(15)12(16)6-10/h2-3,6H,4-5,7-9H2,1H3
InChIKeyOQIGFABZMRDJTO-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

Analyze methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775982
methyl 2-[1-[(3,4-difluorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776772
methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776090
2-[1-[(3-bromo-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441515
methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107777364
methyl 2-[1-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778301
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-[(5-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775939
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 114000207) is methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is OQIGFABZMRDJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2S/c1-18-13(17)7-14(4-5-14)9-19-8-10-2-3-11(15)12(16)6-10/h2-3,6H,4-5,7-9H2,1H3.
What are the key properties of methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3,4-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-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).