ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate

C16H21NO2S — CID 102006268

IUPACethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CC(C)(C)C(SC)=N2
InChIInChI=1S/C16H21NO2S/c1-5-19-14(18)9-11-6-7-13-12(8-11)10-16(2,3)15(17-13)20-4/h6-8H,5,9-10H2,1-4H3
InChIKeyCFPIJLKRSQFAFU-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.77
Rot. Bonds3

About ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate

ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate (PubChem CID 102006268) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate
PubChem CID102006268
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Nameethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2c(c1)CC(C)(C)C(SC)=N2
InChIInChI=1S/C16H21NO2S/c1-5-19-14(18)9-11-6-7-13-12(8-11)10-16(2,3)15(17-13)20-4/h6-8H,5,9-10H2,1-4H3
InChIKeyCFPIJLKRSQFAFU-UHFFFAOYSA-N
XLogP3.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate?
The IUPAC name of ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate (CID 102006268) is ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate?
The canonical SMILES for ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate is CCOC(=O)Cc1ccc2c(c1)CC(C)(C)C(SC)=N2.
What is the InChIKey of ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate?
The InChIKey is CFPIJLKRSQFAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-5-19-14(18)9-11-6-7-13-12(8-11)10-16(2,3)15(17-13)20-4/h6-8H,5,9-10H2,1-4H3.
What are the key properties of ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate?
ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate has a molecular weight of 291.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethyl-2-methylsulfanyl-4H-quinolin-6-yl)acetate is sourced from PubChem (CID 102006268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).