3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one

C9H18N2OS — CID 115739172

IUPAC3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCSC(C)C1
InChIInChI=1S/C9H18N2OS/c1-7(10)5-9(12)11-3-4-13-8(2)6-11/h7-8H,3-6,10H2,1-2H3
InChIKeyTWFSPWXCKPIEDN-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.69
Rot. Bonds2

About 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one

3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one (PubChem CID 115739172) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one
PubChem CID115739172
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCSC(C)C1
InChIInChI=1S/C9H18N2OS/c1-7(10)5-9(12)11-3-4-13-8(2)6-11/h7-8H,3-6,10H2,1-2H3
InChIKeyTWFSPWXCKPIEDN-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one?
The IUPAC name of 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one (CID 115739172) is 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one?
The canonical SMILES for 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one is CC(N)CC(=O)N1CCSC(C)C1.
What is the InChIKey of 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one?
The InChIKey is TWFSPWXCKPIEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(10)5-9(12)11-3-4-13-8(2)6-11/h7-8H,3-6,10H2,1-2H3.
What are the key properties of 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one?
3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-methylthiomorpholin-4-yl)butan-1-one is sourced from PubChem (CID 115739172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).