ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate

C15H29NO3S — CID 107755296

IUPACethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate
SMILESCCOC(=O)C(C)(CCCCSC1CCOC1C)NC
InChIInChI=1S/C15H29NO3S/c1-5-18-14(17)15(3,16-4)9-6-7-11-20-13-8-10-19-12(13)2/h12-13,16H,5-11H2,1-4H3
InChIKeyLPYSOEHMWRSYFF-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.61
Rot. Bonds9

About ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate

ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate (PubChem CID 107755296) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate
PubChem CID107755296
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Nameethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate
SMILESCCOC(=O)C(C)(CCCCSC1CCOC1C)NC
InChIInChI=1S/C15H29NO3S/c1-5-18-14(17)15(3,16-4)9-6-7-11-20-13-8-10-19-12(13)2/h12-13,16H,5-11H2,1-4H3
InChIKeyLPYSOEHMWRSYFF-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate (CID 107755296) is ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate is CCOC(=O)C(C)(CCCCSC1CCOC1C)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate?
The InChIKey is LPYSOEHMWRSYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-5-18-14(17)15(3,16-4)9-6-7-11-20-13-8-10-19-12(13)2/h12-13,16H,5-11H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate?
ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate has a molecular weight of 303.47 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate is sourced from PubChem (CID 107755296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).