methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate

C13H25NO2S — CID 64612906

IUPACmethyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate
SMILESCCCC1CCC(NC)C(SCC(=O)OC)C1
InChIInChI=1S/C13H25NO2S/c1-4-5-10-6-7-11(14-2)12(8-10)17-9-13(15)16-3/h10-12,14H,4-9H2,1-3H3
InChIKeySEIQBMYZBIKQPP-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.45
Rot. Bonds6

About methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate

methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate (PubChem CID 64612906) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate
PubChem CID64612906
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate
SMILESCCCC1CCC(NC)C(SCC(=O)OC)C1
InChIInChI=1S/C13H25NO2S/c1-4-5-10-6-7-11(14-2)12(8-10)17-9-13(15)16-3/h10-12,14H,4-9H2,1-3H3
InChIKeySEIQBMYZBIKQPP-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(methylamino)cyclododecyl]sulfanylacetate
CID 64613332
N-methyl-2-propan-2-ylsulfanyl-4-propylcyclohexan-1-amine
CID 64634825
3-[2-(methylamino)-5-propylcyclohexyl]sulfanylbutan-1-ol
CID 66136229
methyl 2-[2-(ethylamino)-5-propan-2-ylcyclohexyl]sulfanylacetate
CID 64613535
2-(3,4-dimethoxypyrrolidin-1-yl)-N-methyl-4-propylcyclohexan-1-amine
CID 103532456
methyl 2-[3,3-dimethyl-2-(methylamino)cyclopentyl]sulfanylacetate
CID 79863385
tert-butyl 2-[2-(methylamino)cyclopentyl]sulfanylacetate
CID 116688060
methyl 3-[2-(methylamino)cyclopentyl]sulfanylpropanoate
CID 64613523
2-ethylsulfinyl-N-methyl-4-propylcyclohexan-1-amine
CID 64651091
2-(3-methoxy-3-methylbutyl)-N-methyl-4-propylcyclohexan-1-amine
CID 103034583
N-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-propylcyclohexan-1-amine
CID 106927660
2-(3-methoxypropylsulfinyl)-N-methyl-4-propylcyclohexan-1-amine
CID 64658421

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate (CID 64612906) is methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate is CCCC1CCC(NC)C(SCC(=O)OC)C1.
What is the InChIKey of methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate?
The InChIKey is SEIQBMYZBIKQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-5-10-6-7-11(14-2)12(8-10)17-9-13(15)16-3/h10-12,14H,4-9H2,1-3H3.
What are the key properties of methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate?
methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate has a molecular weight of 259.41 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(methylamino)-5-propylcyclohexyl]sulfanylacetate is sourced from PubChem (CID 64612906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).