ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate

C15H26N2O3S — CID 143447965

IUPACethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate
SMILESCC.CN.Cc1ccc(S(=O)OCC2CCC(=O)N2)cc1
InChIInChI=1S/C12H15NO3S.C2H6.CH5N/c1-9-2-5-11(6-3-9)17(15)16-8-10-4-7-12(14)13-10;2*1-2/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14);1-2H3;2H2,1H3
InChIKeyGTQXROAZKWVJAB-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.91
Rot. Bonds4

About ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate

ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate (PubChem CID 143447965) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate.

Molecular Properties

Compound Nameethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate
PubChem CID143447965
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Nameethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate
SMILESCC.CN.Cc1ccc(S(=O)OCC2CCC(=O)N2)cc1
InChIInChI=1S/C12H15NO3S.C2H6.CH5N/c1-9-2-5-11(6-3-9)17(15)16-8-10-4-7-12(14)13-10;2*1-2/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14);1-2H3;2H2,1H3
InChIKeyGTQXROAZKWVJAB-UHFFFAOYSA-N
XLogP1.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-oxopyrrolidin-2-yl)methyl 3-fluoro-5-methylbenzoate
CID 75494429
5-[(4-amino-2-methylphenoxy)methyl]pyrrolidin-2-one
CID 107530708
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647
5-[(3-fluoro-5-methylphenoxy)methyl]pyrrolidin-2-one
CID 143178317
(5-oxopyrrolidin-2-yl)methyl 2-methyl-5-methylsulfanylbenzoate
CID 78844119
5-[[4-(aminomethyl)phenoxy]methyl]pyrrolidin-2-one
CID 107530711
2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoindole-1,3-dione
CID 134348113
tert-butyl [(2S)-5-oxopyrrolidin-2-yl]methyl carbonate
CID 11148606
(5-oxopyrrolidin-2-yl)methyl formate
CID 21221170
but-2-ynyl 4-methylbenzenesulfinate
CID 131844431
(5-oxopyrrolidin-2-yl)methyl 1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylate
CID 86782692
(2-fluorocyclopentyl) 4-methylbenzenesulfinate
CID 68787873

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate?
The IUPAC name of ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate (CID 143447965) is ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate.
What is the SMILES notation for ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate?
The canonical SMILES for ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate is CC.CN.Cc1ccc(S(=O)OCC2CCC(=O)N2)cc1.
What is the InChIKey of ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate?
The InChIKey is GTQXROAZKWVJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S.C2H6.CH5N/c1-9-2-5-11(6-3-9)17(15)16-8-10-4-7-12(14)13-10;2*1-2/h2-3,5-6,10H,4,7-8H2,1H3,(H,13,14);1-2H3;2H2,1H3.
What are the key properties of ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate?
ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate has a molecular weight of 314.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(5-oxopyrrolidin-2-yl)methyl 4-methylbenzenesulfinate is sourced from PubChem (CID 143447965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).