methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate

C13H20N2O2S — CID 107776266

IUPACmethyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCn2ccnc2)CC1
InChIInChI=1S/C13H20N2O2S/c1-17-12(16)9-13(3-4-13)10-18-8-2-6-15-7-5-14-11-15/h5,7,11H,2-4,6,8-10H2,1H3
InChIKeyLMBMOBBVQJHYMK-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.35
Rot. Bonds8

About methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate

methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate (PubChem CID 107776266) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate
PubChem CID107776266
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCCCn2ccnc2)CC1
InChIInChI=1S/C13H20N2O2S/c1-17-12(16)9-13(3-4-13)10-18-8-2-6-15-7-5-14-11-15/h5,7,11H,2-4,6,8-10H2,1H3
InChIKeyLMBMOBBVQJHYMK-UHFFFAOYSA-N
XLogP2.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
2-(3-imidazol-1-ylpropylsulfanyl)-N-methylacetamide
CID 100708912
2-(3-imidazol-1-ylpropylsulfanyl)ethanol
CID 61492872
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
methyl 2-[1-[2-(2-oxoimidazolidin-1-yl)ethylsulfanylmethyl]cyclopropyl]acetate
CID 114000208
1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid
CID 107775827
methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate
CID 66114397
(2R)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)propanoic acid
CID 61493042
methyl 2-[1-(pyridin-3-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776090
methyl 3-[3-imidazol-1-ylpropyl(2-methoxyethyl)amino]propanoate
CID 113330780
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
methyl 2-[1-[(2-hydroxy-2-methylpropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107775920

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate (CID 107776266) is methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate is COC(=O)CC1(CSCCCn2ccnc2)CC1.
What is the InChIKey of methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate?
The InChIKey is LMBMOBBVQJHYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-17-12(16)9-13(3-4-13)10-18-8-2-6-15-7-5-14-11-15/h5,7,11H,2-4,6,8-10H2,1H3.
What are the key properties of methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate?
methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate has a molecular weight of 268.38 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate is sourced from PubChem (CID 107776266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).