methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate

C14H29NO2S — CID 107755841

IUPACmethyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
SMILESCNC(C)(CCCCSC(C)C(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2S/c1-11(2)12(3)18-10-8-7-9-14(4,15-5)13(16)17-6/h11-12,15H,7-10H2,1-6H3
InChIKeyCRLUEAJIMSWWDY-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.09
Rot. Bonds9

About methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate

methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate (PubChem CID 107755841) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
PubChem CID107755841
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
SMILESCNC(C)(CCCCSC(C)C(C)C)C(=O)OC
InChIInChI=1S/C14H29NO2S/c1-11(2)12(3)18-10-8-7-9-14(4,15-5)13(16)17-6/h11-12,15H,7-10H2,1-6H3
InChIKeyCRLUEAJIMSWWDY-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755859
methyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771758
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 66138649
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 6-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)hexanoate
CID 66128963
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
methyl 3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)propanoate
CID 107771732
methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
methyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64711400
ethyl 4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-2-(methylamino)butanoate
CID 107771791
methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
CID 62769668

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate (CID 107755841) is methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate is CNC(C)(CCCCSC(C)C(C)C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate?
The InChIKey is CRLUEAJIMSWWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-11(2)12(3)18-10-8-7-9-14(4,15-5)13(16)17-6/h11-12,15H,7-10H2,1-6H3.
What are the key properties of methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate?
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate has a molecular weight of 275.46 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate is sourced from PubChem (CID 107755841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).