(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one

C13H26N2O3S2 — CID 66384023

IUPAC(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H26N2O3S2/c1-10(2)6-11(8-14)7-12(16)15-4-5-19-9-13(15)20(3,17)18/h10-11,13H,4-9,14H2,1-3H3/t11-,13?/m0/s1
InChIKeyMJDBWQQKCMKIJH-AMGKYWFPSA-N
MW322.50 g/mol
LogP0.94
Rot. Bonds6

About (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one

(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one (PubChem CID 66384023) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
PubChem CID66384023
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC Name(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H26N2O3S2/c1-10(2)6-11(8-14)7-12(16)15-4-5-19-9-13(15)20(3,17)18/h10-11,13H,4-9,14H2,1-3H3/t11-,13?/m0/s1
InChIKeyMJDBWQQKCMKIJH-AMGKYWFPSA-N
XLogP0.94
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one?
The IUPAC name of (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one (CID 66384023) is (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one is CC(C)C[C@H](CN)CC(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one?
The InChIKey is MJDBWQQKCMKIJH-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-10(2)6-11(8-14)7-12(16)15-4-5-19-9-13(15)20(3,17)18/h10-11,13H,4-9,14H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one?
(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one has a molecular weight of 322.50 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one is sourced from PubChem (CID 66384023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).