methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate

C14H15F3O2S — CID 54345752

IUPACmethyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(SC(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C14H15F3O2S/c1-13(2)10(11(13)12(18)19-3)8-4-6-9(7-5-8)20-14(15,16)17/h4-7,10-11H,1-3H3
InChIKeyUCEVZWBKJUUEFX-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.21
Rot. Bonds3

About methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate

methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 54345752) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
PubChem CID54345752
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Namemethyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(SC(F)(F)F)cc2)C1(C)C
InChIInChI=1S/C14H15F3O2S/c1-13(2)10(11(13)12(18)19-3)8-4-6-9(7-5-8)20-14(15,16)17/h4-7,10-11H,1-3H3
InChIKeyUCEVZWBKJUUEFX-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate (CID 54345752) is methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate is COC(=O)C1C(c2ccc(SC(F)(F)F)cc2)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is UCEVZWBKJUUEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-13(2)10(11(13)12(18)19-3)8-4-6-9(7-5-8)20-14(15,16)17/h4-7,10-11H,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate?
methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 54345752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).