(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride

C12H25ClN2O2S — CID 66545991

IUPAC(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
SMILESC[C@H](NCC(C)(C)CO)C(=O)N1CCSCC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-10(13-8-12(2,3)9-15)11(16)14-4-6-17-7-5-14;/h10,13,15H,4-9H2,1-3H3;1H/t10-;/m0./s1
InChIKeyDIGWEAVYITYJKR-PPHPATTJSA-N
MW296.86 g/mol
LogP0.98
Rot. Bonds5

About (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride

(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride (PubChem CID 66545991) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
PubChem CID66545991
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC Name(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
SMILESC[C@H](NCC(C)(C)CO)C(=O)N1CCSCC1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-10(13-8-12(2,3)9-15)11(16)14-4-6-17-7-5-14;/h10,13,15H,4-9H2,1-3H3;1H/t10-;/m0./s1
InChIKeyDIGWEAVYITYJKR-PPHPATTJSA-N
XLogP0.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride?
The IUPAC name of (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride (CID 66545991) is (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride is C[C@H](NCC(C)(C)CO)C(=O)N1CCSCC1.Cl.
What is the InChIKey of (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride?
The InChIKey is DIGWEAVYITYJKR-PPHPATTJSA-N. The full InChI is InChI=1S/C12H24N2O2S.ClH/c1-10(13-8-12(2,3)9-15)11(16)14-4-6-17-7-5-14;/h10,13,15H,4-9H2,1-3H3;1H/t10-;/m0./s1.
What are the key properties of (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride?
(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride has a molecular weight of 296.86 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-thiomorpholin-4-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 66545991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).