ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate

C16H26N2O2S — CID 102925731

IUPACethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCSc1cc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C16H26N2O2S/c1-6-17-16(5,15(19)20-7-2)8-9-21-14-11-12(3)10-13(4)18-14/h10-11,17H,6-9H2,1-5H3
InChIKeySXCRSQXPPBHUJR-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.11
Rot. Bonds8

About ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate

ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate (PubChem CID 102925731) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate
PubChem CID102925731
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nameethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate
SMILESCCNC(C)(CCSc1cc(C)cc(C)n1)C(=O)OCC
InChIInChI=1S/C16H26N2O2S/c1-6-17-16(5,15(19)20-7-2)8-9-21-14-11-12(3)10-13(4)18-14/h10-11,17H,6-9H2,1-5H3
InChIKeySXCRSQXPPBHUJR-UHFFFAOYSA-N
XLogP3.11
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate?
The IUPAC name of ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate (CID 102925731) is ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate?
The canonical SMILES for ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate is CCNC(C)(CCSc1cc(C)cc(C)n1)C(=O)OCC.
What is the InChIKey of ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate?
The InChIKey is SXCRSQXPPBHUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-6-17-16(5,15(19)20-7-2)8-9-21-14-11-12(3)10-13(4)18-14/h10-11,17H,6-9H2,1-5H3.
What are the key properties of ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate?
ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate has a molecular weight of 310.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylbutanoate is sourced from PubChem (CID 102925731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).