methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate

C14H27NO3S — CID 106495524

IUPACmethyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
SMILESCNC(C)(CCCCSCC1CCCO1)C(=O)OC
InChIInChI=1S/C14H27NO3S/c1-14(15-2,13(16)17-3)8-4-5-10-19-11-12-7-6-9-18-12/h12,15H,4-11H2,1-3H3
InChIKeyWXOBRYIZKJULEU-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.22
Rot. Bonds9

About methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate

methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate (PubChem CID 106495524) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
PubChem CID106495524
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
SMILESCNC(C)(CCCCSCC1CCCO1)C(=O)OC
InChIInChI=1S/C14H27NO3S/c1-14(15-2,13(16)17-3)8-4-5-10-19-11-12-7-6-9-18-12/h12,15H,4-11H2,1-3H3
InChIKeyWXOBRYIZKJULEU-UHFFFAOYSA-N
XLogP2.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
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-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
CID 106495708
methyl 2-hydroxy-2-methyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106493583
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
CID 106495705
ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63119967
ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495604
2-ethyl-2-(methylamino)-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106811202
methyl 2-methyl-2-(methylamino)-4-[methyl(oxolan-2-ylmethyl)amino]pentanoate
CID 64709105
2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid
CID 106495532
methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495709
2-(ethylamino)-2-methyl-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106497569
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807669

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate (CID 106495524) is methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate is CNC(C)(CCCCSCC1CCCO1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate?
The InChIKey is WXOBRYIZKJULEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-14(15-2,13(16)17-3)8-4-5-10-19-11-12-7-6-9-18-12/h12,15H,4-11H2,1-3H3.
What are the key properties of methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate?
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate has a molecular weight of 289.44 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate is sourced from PubChem (CID 106495524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).