(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one

C12H24N2O2S — CID 66546179

IUPAC(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)[C@H](NCCCO)C(=O)N1CCSCC1
InChIInChI=1S/C12H24N2O2S/c1-10(2)11(13-4-3-7-15)12(16)14-5-8-17-9-6-14/h10-11,13,15H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyZTRPCIPXGMUSAL-NSHDSACASA-N
MW260.40 g/mol
LogP0.56
Rot. Bonds6

About (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one

(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 66546179) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one
PubChem CID66546179
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCC(C)[C@H](NCCCO)C(=O)N1CCSCC1
InChIInChI=1S/C12H24N2O2S/c1-10(2)11(13-4-3-7-15)12(16)14-5-8-17-9-6-14/h10-11,13,15H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyZTRPCIPXGMUSAL-NSHDSACASA-N
XLogP0.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one (CID 66546179) is (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one is CC(C)[C@H](NCCCO)C(=O)N1CCSCC1.
What is the InChIKey of (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is ZTRPCIPXGMUSAL-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(2)11(13-4-3-7-15)12(16)14-5-8-17-9-6-14/h10-11,13,15H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one?
(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 260.40 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 66546179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).