methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate

C14H27NO2S — CID 114000508

IUPACmethyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(C)C(CSCC1(CC(=O)OC)CC1)NC
InChIInChI=1S/C14H27NO2S/c1-5-11(2)12(15-3)9-18-10-14(6-7-14)8-13(16)17-4/h11-12,15H,5-10H2,1-4H3
InChIKeyNRZBXIGMLJFRIK-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.70
Rot. Bonds9

About methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000508) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000508
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Namemethyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCCC(C)C(CSCC1(CC(=O)OC)CC1)NC
InChIInChI=1S/C14H27NO2S/c1-5-11(2)12(15-3)9-18-10-14(6-7-14)8-13(16)17-4/h11-12,15H,5-10H2,1-4H3
InChIKeyNRZBXIGMLJFRIK-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-[(3-methyl-2-oxopentyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777726
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-(pentan-3-ylsulfanylmethyl)cyclopropyl]acetate
CID 107775972
methyl 2-[1-[(2-amino-2-cyclopropylethyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778479
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
methyl 2-[1-[[3,3-dimethyl-2-(propylamino)butyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778488
methyl 2-[1-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107775991
methyl 2-[1-[(2-hydroxy-2,3-dimethylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776452
methyl 2-[1-[[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107775883
methyl 2-[1-(2-oxoethylsulfanylmethyl)cyclopropyl]acetate
CID 107777676
methyl 2-[1-(pentan-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107890184

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate (CID 114000508) is methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate is CCC(C)C(CSCC1(CC(=O)OC)CC1)NC.
What is the InChIKey of methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is NRZBXIGMLJFRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-11(2)12(15-3)9-18-10-14(6-7-14)8-13(16)17-4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 273.44 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-methyl-2-(methylamino)pentyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).