methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate

C12H16N2O2S — CID 107776125

IUPACmethyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ncccn2)CC1
InChIInChI=1S/C12H16N2O2S/c1-16-11(15)7-12(3-4-12)9-17-8-10-13-5-2-6-14-10/h2,5-6H,3-4,7-9H2,1H3
InChIKeyAJUOFYUEEZWQSL-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.05
Rot. Bonds6

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

methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107776125) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107776125
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCc2ncccn2)CC1
InChIInChI=1S/C12H16N2O2S/c1-16-11(15)7-12(3-4-12)9-17-8-10-13-5-2-6-14-10/h2,5-6H,3-4,7-9H2,1H3
InChIKeyAJUOFYUEEZWQSL-UHFFFAOYSA-N
XLogP2.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776090
methyl 2-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776286
methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107778138
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000231
methyl 2-[1-[(5-methylfuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107775939
methyl 2-[1-[(2-amino-1-pyridin-2-ylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777330
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-[(3,4-difluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000207
methyl 2-[1-[[4-(trifluoromethyl)phenyl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107775982
methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776352
methyl 2-[1-[(5-bromofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776191
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate (CID 107776125) is methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCc2ncccn2)CC1.
What is the InChIKey of methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is AJUOFYUEEZWQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-11(15)7-12(3-4-12)9-17-8-10-13-5-2-6-14-10/h2,5-6H,3-4,7-9H2,1H3.
What are the key properties of methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 252.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).