methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate

C13H18N2O2S — CID 107778138

IUPACmethyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(N)ccn2)CC1
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)7-13(3-4-13)9-18-8-11-6-10(14)2-5-15-11/h2,5-6H,3-4,7-9H2,1H3,(H2,14,15)
InChIKeyZJFBWOBGEHDHCP-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.24
Rot. Bonds6

About methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778138) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107778138
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cc(N)ccn2)CC1
InChIInChI=1S/C13H18N2O2S/c1-17-12(16)7-13(3-4-13)9-18-8-11-6-10(14)2-5-15-11/h2,5-6H,3-4,7-9H2,1H3,(H2,14,15)
InChIKeyZJFBWOBGEHDHCP-UHFFFAOYSA-N
XLogP2.24
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107778138) is methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCc2cc(N)ccn2)CC1.
What is the InChIKey of methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is ZJFBWOBGEHDHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-17-12(16)7-13(3-4-13)9-18-8-11-6-10(14)2-5-15-11/h2,5-6H,3-4,7-9H2,1H3,(H2,14,15).
What are the key properties of methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 266.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).