methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate

C15H21NO3S — CID 107777364

IUPACmethyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(N)cc(OC)c2)CC1
InChIInChI=1S/C15H21NO3S/c1-18-13-6-11(5-12(16)7-13)9-20-10-15(3-4-15)8-14(17)19-2/h5-7H,3-4,8-10,16H2,1-2H3
InChIKeyKWCJIRNMGWEGPA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.85
Rot. Bonds7

About methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777364) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107777364
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(N)cc(OC)c2)CC1
InChIInChI=1S/C15H21NO3S/c1-18-13-6-11(5-12(16)7-13)9-20-10-15(3-4-15)8-14(17)19-2/h5-7H,3-4,8-10,16H2,1-2H3
InChIKeyKWCJIRNMGWEGPA-UHFFFAOYSA-N
XLogP2.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000231
methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777187
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107778138
methyl 2-[1-(1,3-benzodioxol-5-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776119
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775982
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776090
methyl 2-[1-[(3-amino-5-propan-2-yloxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777288
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-[(5-bromo-2-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776410
methyl 2-[1-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107777364) is methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cc(N)cc(OC)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is KWCJIRNMGWEGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-18-13-6-11(5-12(16)7-13)9-20-10-15(3-4-15)8-14(17)19-2/h5-7H,3-4,8-10,16H2,1-2H3.
What are the key properties of methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 295.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-amino-5-methoxyphenyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).