methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate

C17H27NO2S — CID 62769668

IUPACmethyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
SMILESCNC(C)(CCCCSCc1ccccc1C)C(=O)OC
InChIInChI=1S/C17H27NO2S/c1-14-9-5-6-10-15(14)13-21-12-8-7-11-17(2,18-3)16(19)20-4/h5-6,9-10,18H,7-8,11-13H2,1-4H3
InChIKeyJPSWOJYYPALBPS-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.55
Rot. Bonds9

About methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate

methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate (PubChem CID 62769668) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
PubChem CID62769668
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Namemethyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
SMILESCNC(C)(CCCCSCc1ccccc1C)C(=O)OC
InChIInChI=1S/C17H27NO2S/c1-14-9-5-6-10-15(14)13-21-12-8-7-11-17(2,18-3)16(19)20-4/h5-6,9-10,18H,7-8,11-13H2,1-4H3
InChIKeyJPSWOJYYPALBPS-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.55
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

ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
CID 62770373
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
CID 103289639
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylbutanoate
CID 103289736
methyl 5-[2-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)pentanoate
CID 107714016
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 2-methyl-2-(2-methylanilino)heptanoate
CID 80558078
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63857434
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate?
The IUPAC name of methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate (CID 62769668) is methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate.
What is the SMILES notation for methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate?
The canonical SMILES for methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate is CNC(C)(CCCCSCc1ccccc1C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate?
The InChIKey is JPSWOJYYPALBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-14-9-5-6-10-15(14)13-21-12-8-7-11-17(2,18-3)16(19)20-4/h5-6,9-10,18H,7-8,11-13H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate?
methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate has a molecular weight of 309.47 g/mol, XLogP of 3.55, 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-[(2-methylphenyl)methylsulfanyl]hexanoate is sourced from PubChem (CID 62769668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).