methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate

C13H17NO2S — CID 107776090

IUPACmethyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cccnc2)CC1
InChIInChI=1S/C13H17NO2S/c1-16-12(15)7-13(4-5-13)10-17-9-11-3-2-6-14-8-11/h2-3,6,8H,4-5,7,9-10H2,1H3
InChIKeyJPPHZWXFBXMESW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.66
Rot. Bonds6

About methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107776090) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107776090
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2cccnc2)CC1
InChIInChI=1S/C13H17NO2S/c1-16-12(15)7-13(4-5-13)10-17-9-11-3-2-6-14-8-11/h2-3,6,8H,4-5,7,9-10H2,1H3
InChIKeyJPPHZWXFBXMESW-UHFFFAOYSA-N
XLogP2.66
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate (CID 107776090) is methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCc2cccnc2)CC1.
What is the InChIKey of methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is JPPHZWXFBXMESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-12(15)7-13(4-5-13)10-17-9-11-3-2-6-14-8-11/h2-3,6,8H,4-5,7,9-10H2,1H3.
What are the key properties of methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 251.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).