(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one

C14H28N2OS — CID 104874517

IUPAC(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCSC(C)C1C
InChIInChI=1S/C14H28N2OS/c1-10(2)7-13(9-15)8-14(17)16-5-6-18-12(4)11(16)3/h10-13H,5-9,15H2,1-4H3/t11?,12?,13-/m0/s1
InChIKeyHLRWLUJNGIRUBD-BPCQOVAHSA-N
MW272.46 g/mol
LogP2.35
Rot. Bonds5

About (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one

(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one (PubChem CID 104874517) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one
PubChem CID104874517
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CCSC(C)C1C
InChIInChI=1S/C14H28N2OS/c1-10(2)7-13(9-15)8-14(17)16-5-6-18-12(4)11(16)3/h10-13H,5-9,15H2,1-4H3/t11?,12?,13-/m0/s1
InChIKeyHLRWLUJNGIRUBD-BPCQOVAHSA-N
XLogP2.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(aminomethyl)-5-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)hexan-1-one
CID 66384023
2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid
CID 66443592
1-(2,3-dimethylthiomorpholin-4-yl)-2-propan-2-yloxyethanone
CID 115634381
3-(2,3-dimethylthiomorpholin-4-yl)-3-oxopropanenitrile
CID 104696946
2-amino-1-(2,3-dimethylthiomorpholin-4-yl)propan-1-one
CID 115734514
3-amino-1-(2,3-dimethylthiomorpholin-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119951701
(3S)-3-(aminomethyl)-1-(3,4-dimethylpiperidin-1-yl)-5-methylhexan-1-one
CID 104874375
(2S)-2-amino-N-[2-(2,3-dimethylthiomorpholin-4-yl)-2-oxoethyl]-3-methylbutanamide
CID 103885015
4-[(3S)-3-(aminomethyl)-5-methylhexanoyl]morpholine-3-carboxamide
CID 83102641
1-(2,3-dimethylthiomorpholin-4-yl)-2-methyl-3-(methylamino)propan-1-one
CID 115740155
1-(2,3-dimethylthiomorpholin-4-yl)-2-ethoxyethanone
CID 115634385
1-(2,3-dimethylthiomorpholin-4-yl)-2-(ethylamino)ethanone
CID 115740145

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one?
The IUPAC name of (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one (CID 104874517) is (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one?
The canonical SMILES for (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one is CC(C)C[C@H](CN)CC(=O)N1CCSC(C)C1C.
What is the InChIKey of (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one?
The InChIKey is HLRWLUJNGIRUBD-BPCQOVAHSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-10(2)7-13(9-15)8-14(17)16-5-6-18-12(4)11(16)3/h10-13H,5-9,15H2,1-4H3/t11?,12?,13-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one?
(3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one has a molecular weight of 272.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-1-(2,3-dimethylthiomorpholin-4-yl)-5-methylhexan-1-one is sourced from PubChem (CID 104874517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).