methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate

C16H19NO3S — CID 107777447

IUPACmethyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19NO3S/c1-19-15(18)10-16(5-6-16)12-21-8-7-20-14-4-2-3-13(9-14)11-17/h2-4,9H,5-8,10,12H2,1H3
InChIKeyJNCUFPOBODOWBE-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.01
Rot. Bonds8

About methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777447) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107777447
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCOc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19NO3S/c1-19-15(18)10-16(5-6-16)12-21-8-7-20-14-4-2-3-13(9-14)11-17/h2-4,9H,5-8,10,12H2,1H3
InChIKeyJNCUFPOBODOWBE-UHFFFAOYSA-N
XLogP3.01
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate (CID 107777447) is methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCOc2cccc(C#N)c2)CC1.
What is the InChIKey of methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is JNCUFPOBODOWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-19-15(18)10-16(5-6-16)12-21-8-7-20-14-4-2-3-13(9-14)11-17/h2-4,9H,5-8,10,12H2,1H3.
What are the key properties of methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 305.40 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).