methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate

C16H31NO2S — CID 64613332

IUPACmethyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate
SMILESCNC1CCCCCCCCCCC1SCC(=O)OC
InChIInChI=1S/C16H31NO2S/c1-17-14-11-9-7-5-3-4-6-8-10-12-15(14)20-13-16(18)19-2/h14-15,17H,3-13H2,1-2H3
InChIKeyQCJBFRIWBQXBJN-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate

methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate (PubChem CID 64613332) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate
PubChem CID64613332
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Namemethyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate
SMILESCNC1CCCCCCCCCCC1SCC(=O)OC
InChIInChI=1S/C16H31NO2S/c1-17-14-11-9-7-5-3-4-6-8-10-12-15(14)20-13-16(18)19-2/h14-15,17H,3-13H2,1-2H3
InChIKeyQCJBFRIWBQXBJN-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(methylamino)cyclopentyl]sulfanylpropanoate
CID 64613523
tert-butyl 2-[2-(methylamino)cyclopentyl]sulfanylacetate
CID 116688060
methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate
CID 64612906
3-[2-(methylamino)cyclooctyl]sulfanylpropan-1-ol
CID 66127306
methyl 3-[2-(ethylamino)cyclooctyl]sulfanylpropanoate
CID 64614983
methyl 3-[2-(propylamino)cycloheptyl]sulfanylpropanoate
CID 64615405
methyl 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanylacetate
CID 79863385
methyl 2-[2-(4-methylphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000419
methyl 2-[2-(4-methoxyphenyl)sulfanylcyclohexyl]sulfanylacetate
CID 19000435
methyl 2-[(1R,2R)-2-(2,6-dichlorophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 54389907
ethyl 2-(2-aminocycloheptyl)sulfanylacetate
CID 64614372
methyl 2-[(1R,2R)-2-(2-bromophenyl)sulfanylcyclohexyl]sulfanylacetate
CID 54558732

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate (CID 64613332) is methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate is CNC1CCCCCCCCCCC1SCC(=O)OC.
What is the InChIKey of methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate?
The InChIKey is QCJBFRIWBQXBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-17-14-11-9-7-5-3-4-6-8-10-12-15(14)20-13-16(18)19-2/h14-15,17H,3-13H2,1-2H3.
What are the key properties of methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate?
methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate has a molecular weight of 301.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate is sourced from PubChem (CID 64613332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).