methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

C15H18N2O2S — CID 107776851

IUPACmethyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C)nc(C)c2C#N)CC1
InChIInChI=1S/C15H18N2O2S/c1-10-6-13(12(8-16)11(2)17-10)20-9-15(4-5-15)7-14(18)19-3/h6H,4-5,7,9H2,1-3H3
InChIKeyKQSGUIQYDJGSHB-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.01
Rot. Bonds5

About methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776851) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776851
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C)nc(C)c2C#N)CC1
InChIInChI=1S/C15H18N2O2S/c1-10-6-13(12(8-16)11(2)17-10)20-9-15(4-5-15)7-14(18)19-3/h6H,4-5,7,9H2,1-3H3
InChIKeyKQSGUIQYDJGSHB-UHFFFAOYSA-N
XLogP3.01
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate (CID 107776851) is methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(C)nc(C)c2C#N)CC1.
What is the InChIKey of methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is KQSGUIQYDJGSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-10-6-13(12(8-16)11(2)17-10)20-9-15(4-5-15)7-14(18)19-3/h6H,4-5,7,9H2,1-3H3.
What are the key properties of methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 290.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).