methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate

C15H29NO2S — CID 62720488

IUPACmethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSC1CCCC(C)C1
InChIInChI=1S/C15H29NO2S/c1-12-7-6-8-13(11-12)19-10-5-4-9-15(2,16)14(17)18-3/h12-13H,4-11,16H2,1-3H3
InChIKeyYOLBYANGQAMDLR-UHFFFAOYSA-N
MW287.47 g/mol
LogP3.36
Rot. Bonds7

About methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate

methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate (PubChem CID 62720488) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate
PubChem CID62720488
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Namemethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSC1CCCC(C)C1
InChIInChI=1S/C15H29NO2S/c1-12-7-6-8-13(11-12)19-10-5-4-9-15(2,16)14(17)18-3/h12-13H,4-11,16H2,1-3H3
InChIKeyYOLBYANGQAMDLR-UHFFFAOYSA-N
XLogP3.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
The IUPAC name of methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate (CID 62720488) is methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
The canonical SMILES for methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate is COC(=O)C(C)(N)CCCCSC1CCCC(C)C1.
What is the InChIKey of methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
The InChIKey is YOLBYANGQAMDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-12-7-6-8-13(11-12)19-10-5-4-9-15(2,16)14(17)18-3/h12-13H,4-11,16H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate has a molecular weight of 287.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate is sourced from PubChem (CID 62720488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).