methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate

C15H17F3O2S — CID 107775982

IUPACmethyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3O2S/c1-20-13(19)8-14(6-7-14)10-21-9-11-2-4-12(5-3-11)15(16,17)18/h2-5H,6-10H2,1H3
InChIKeyNRCLUJLDPCZTIP-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.28
Rot. Bonds6

About methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107775982) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107775982
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3O2S/c1-20-13(19)8-14(6-7-14)10-21-9-11-2-4-12(5-3-11)15(16,17)18/h2-5H,6-10H2,1H3
InChIKeyNRCLUJLDPCZTIP-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate (CID 107775982) is methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is NRCLUJLDPCZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O2S/c1-20-13(19)8-14(6-7-14)10-21-9-11-2-4-12(5-3-11)15(16,17)18/h2-5H,6-10H2,1H3.
What are the key properties of methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 318.36 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107775982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).