methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate

C15H17NO3S — CID 66115990

IUPACmethyl 3-(quinolin-2-ylmethylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1ccc2ccccc2n1
InChIInChI=1S/C15H17NO3S/c1-11(9-15(17)19-2)20(18)10-13-8-7-12-5-3-4-6-14(12)16-13/h3-8,11H,9-10H2,1-2H3
InChIKeyQVIQCWJLNBEXQQ-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.44
Rot. Bonds5

About methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate

methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate (PubChem CID 66115990) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(quinolin-2-ylmethylsulfinyl)butanoate
PubChem CID66115990
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 3-(quinolin-2-ylmethylsulfinyl)butanoate
SMILESCOC(=O)CC(C)S(=O)Cc1ccc2ccccc2n1
InChIInChI=1S/C15H17NO3S/c1-11(9-15(17)19-2)20(18)10-13-8-7-12-5-3-4-6-14(12)16-13/h3-8,11H,9-10H2,1-2H3
InChIKeyQVIQCWJLNBEXQQ-UHFFFAOYSA-N
XLogP2.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(quinolin-2-ylmethylamino)propanoate
CID 61141163
2-(quinolin-2-ylmethylsulfinyl)acetic acid
CID 60983732
methyl 2-[methyl-(2-quinolin-2-ylacetyl)amino]acetate
CID 110464188
methyl 2-[propan-2-yl(quinolin-2-yl)amino]acetate
CID 62005546
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
CID 103173707
ethyl 2-methyl-3-quinolin-2-ylpropanoate
CID 59134939
methyl 2-[2-(2-methylpropyl)-3-(quinolin-2-ylmethoxy)phenyl]acetate
CID 57195280
(2-methoxy-2-oxoethyl) 2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 14500249
N-[(1R)-1-(4-methoxyphenyl)-2-quinolin-2-ylethyl]acetamide
CID 130474047
4-methyl-2-(methylamino)-1-quinolin-2-ylpentan-3-one
CID 71153530

Frequently Asked Questions

What is the IUPAC name of methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate?
The IUPAC name of methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate (CID 66115990) is methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate.
What is the SMILES notation for methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate?
The canonical SMILES for methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate is COC(=O)CC(C)S(=O)Cc1ccc2ccccc2n1.
What is the InChIKey of methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate?
The InChIKey is QVIQCWJLNBEXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11(9-15(17)19-2)20(18)10-13-8-7-12-5-3-4-6-14(12)16-13/h3-8,11H,9-10H2,1-2H3.
What are the key properties of methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate?
methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate has a molecular weight of 291.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(quinolin-2-ylmethylsulfinyl)butanoate is sourced from PubChem (CID 66115990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).