methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate

C16H23NO3S — CID 107777382

IUPACmethyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCOc2ccccc2N)CC1
InChIInChI=1S/C16H23NO3S/c1-19-15(18)11-16(7-8-16)12-21-10-4-9-20-14-6-3-2-5-13(14)17/h2-3,5-6H,4,7-12,17H2,1H3
InChIKeyPMGIVGVJQIWZQG-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.11
Rot. Bonds9

About methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777382) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107777382
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCOc2ccccc2N)CC1
InChIInChI=1S/C16H23NO3S/c1-19-15(18)11-16(7-8-16)12-21-10-4-9-20-14-6-3-2-5-13(14)17/h2-3,5-6H,4,7-12,17H2,1H3
InChIKeyPMGIVGVJQIWZQG-UHFFFAOYSA-N
XLogP3.11
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777708
methyl 2-[1-(2-methylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107776022
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[2-(3-cyanophenoxy)ethylsulfanylmethyl]cyclopropyl]acetate
CID 107777447
methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107778138
methyl 4-[3-(2-aminophenoxy)propanoyloxy]butanoate
CID 61314466
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-[(5-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775939
methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776455

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate (CID 107777382) is methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCCCOc2ccccc2N)CC1.
What is the InChIKey of methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is PMGIVGVJQIWZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-19-15(18)11-16(7-8-16)12-21-10-4-9-20-14-6-3-2-5-13(14)17/h2-3,5-6H,4,7-12,17H2,1H3.
What are the key properties of methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 309.43 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(2-aminophenoxy)propylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).