2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one

C9H18N2OS — CID 43210684

IUPAC2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCSCC1
InChIInChI=1S/C9H18N2OS/c1-7(2)8(10)9(12)11-3-5-13-6-4-11/h7-8H,3-6,10H2,1-2H3
InChIKeyKSFJEHGNTHQXSQ-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.55
Rot. Bonds2

About 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one

2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 43210684) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
PubChem CID43210684
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCSCC1
InChIInChI=1S/C9H18N2OS/c1-7(2)8(10)9(12)11-3-5-13-6-4-11/h7-8H,3-6,10H2,1-2H3
InChIKeyKSFJEHGNTHQXSQ-UHFFFAOYSA-N
XLogP0.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 28787393
(2S)-2-amino-3,3-dimethyl-1-thiomorpholin-4-ylbutan-1-one
CID 61148706
(2S)-2-amino-3-methyl-1-thiomorpholin-4-ylpentan-1-one
CID 61174564
3-methyl-4-(2-methylpropyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383075
3-methyl-4-(3-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383078
2-Amino-1-(thiomorpholin-4-yl)propan-1-one hydrochloride
CID 50988106
N-(3-methylbutan-2-yl)-2-thiomorpholin-4-ylacetamide
CID 53516133
N-pentan-3-yl-2-thiomorpholin-4-ylacetamide
CID 53523746
(3S,6S)-3-(2-methylsulfanylethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 163112287
2-Amino-3-(methylsulfanyl)-1-(piperazin-1-yl)propan-1-one
CID 82506609
2-Amino-1-(4-methylpiperazin-1-yl)-4-(methylsulfanyl)butan-1-one dihydrochloride
CID 145867240
3-methyl-4-(2-methylbutyl)-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383073

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one (CID 43210684) is 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one is CC(C)C(N)C(=O)N1CCSCC1.
What is the InChIKey of 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is KSFJEHGNTHQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(2)8(10)9(12)11-3-5-13-6-4-11/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 43210684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).