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

C16H31NO2S — CID 62720662

IUPACethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSC1CCCC(C)C1
InChIInChI=1S/C16H31NO2S/c1-4-19-15(18)16(3,17)10-5-6-11-20-14-9-7-8-13(2)12-14/h13-14H,4-12,17H2,1-3H3
InChIKeyDIRIAFJRFJTRHV-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.75
Rot. Bonds8

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

ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate (PubChem CID 62720662) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate
PubChem CID62720662
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Nameethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate
SMILESCCOC(=O)C(C)(N)CCCCSC1CCCC(C)C1
InChIInChI=1S/C16H31NO2S/c1-4-19-15(18)16(3,17)10-5-6-11-20-14-9-7-8-13(2)12-14/h13-14H,4-12,17H2,1-3H3
InChIKeyDIRIAFJRFJTRHV-UHFFFAOYSA-N
XLogP3.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.75
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 ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
The IUPAC name of ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate (CID 62720662) is ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate is CCOC(=O)C(C)(N)CCCCSC1CCCC(C)C1.
What is the InChIKey of ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
The InChIKey is DIRIAFJRFJTRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-4-19-15(18)16(3,17)10-5-6-11-20-14-9-7-8-13(2)12-14/h13-14H,4-12,17H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate?
ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate has a molecular weight of 301.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoate is sourced from PubChem (CID 62720662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).