trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate

C12H22F2O2S — CID 166674197

IUPACtrans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H]1CS(F)(F)C(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-11(2,3)17(13,14)8-9-6-7-12(9,4)10(15)16-5/h9H,6-8H2,1-5H3/t9-,12+/m0/s1
InChIKeyUENSMAPPPZOICL-JOYOIKCWSA-N
MW268.37 g/mol
LogP3.95
Rot. Bonds3

About trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate

trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate (PubChem CID 166674197) has the molecular formula C12H22F2O2S and a molecular weight of 268.37 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
PubChem CID166674197
Molecular FormulaC12H22F2O2S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Nametrans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H]1CS(F)(F)C(C)(C)C
InChIInChI=1S/C12H22F2O2S/c1-11(2,3)17(13,14)8-9-6-7-12(9,4)10(15)16-5/h9H,6-8H2,1-5H3/t9-,12+/m0/s1
InChIKeyUENSMAPPPZOICL-JOYOIKCWSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate (CID 166674197) is trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate is COC(=O)[C@]1(C)CC[C@H]1CS(F)(F)C(C)(C)C.
What is the InChIKey of trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
The InChIKey is UENSMAPPPZOICL-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H22F2O2S/c1-11(2,3)17(13,14)8-9-6-7-12(9,4)10(15)16-5/h9H,6-8H2,1-5H3/t9-,12+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate?
trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate has a molecular weight of 268.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[[tert-butyl(difluoro)-λ4-sulfanyl]methyl]-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 166674197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).