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

C12H25ClN2O2S — CID 66546178

IUPAC(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](NCCCO)C(=O)N1CCSCC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/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;1H/t11-;/m0./s1
InChIKeyPBDHJLROSNDSKV-MERQFXBCSA-N
MW296.86 g/mol
LogP0.98
Rot. Bonds6

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

(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride (PubChem CID 66546178) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
PubChem CID66546178
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC Name(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](NCCCO)C(=O)N1CCSCC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/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;1H/t11-;/m0./s1
InChIKeyPBDHJLROSNDSKV-MERQFXBCSA-N
XLogP0.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 50.98
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;hydrochloride?
The IUPAC name of (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride (CID 66546178) is (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride is CC(C)[C@H](NCCCO)C(=O)N1CCSCC1.Cl.
What is the InChIKey of (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride?
The InChIKey is PBDHJLROSNDSKV-MERQFXBCSA-N. The full InChI is InChI=1S/C12H24N2O2S.ClH/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;1H/t11-;/m0./s1.
What are the key properties of (2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride?
(2S)-2-(3-hydroxypropylamino)-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride has a molecular weight of 296.86 g/mol, XLogP of 0.98, 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;hydrochloride is sourced from PubChem (CID 66546178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).