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

C14H29ClN2O2S — CID 66546180

IUPAC(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](NCC(C)(C)CO)C(=O)N1CCSCC1.Cl
InChIInChI=1S/C14H28N2O2S.ClH/c1-11(2)12(15-9-14(3,4)10-17)13(18)16-5-7-19-8-6-16;/h11-12,15,17H,5-10H2,1-4H3;1H/t12-;/m0./s1
InChIKeyHTVNARTVYYOJFC-YDALLXLXSA-N
MW324.92 g/mol
LogP1.62
Rot. Bonds6

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

(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride (PubChem CID 66546180) has the molecular formula C14H29ClN2O2S and a molecular weight of 324.92 g/mol. Its IUPAC name is (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
PubChem CID66546180
Molecular FormulaC14H29ClN2O2S
Molecular Weight324.92 g/mol
Exact Mass324.16
IUPAC Name(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride
SMILESCC(C)[C@H](NCC(C)(C)CO)C(=O)N1CCSCC1.Cl
InChIInChI=1S/C14H28N2O2S.ClH/c1-11(2)12(15-9-14(3,4)10-17)13(18)16-5-7-19-8-6-16;/h11-12,15,17H,5-10H2,1-4H3;1H/t12-;/m0./s1
InChIKeyHTVNARTVYYOJFC-YDALLXLXSA-N
XLogP1.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.92
LogP ≤ 51.62
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]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride?
The IUPAC name of (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride (CID 66546180) is (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride is CC(C)[C@H](NCC(C)(C)CO)C(=O)N1CCSCC1.Cl.
What is the InChIKey of (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride?
The InChIKey is HTVNARTVYYOJFC-YDALLXLXSA-N. The full InChI is InChI=1S/C14H28N2O2S.ClH/c1-11(2)12(15-9-14(3,4)10-17)13(18)16-5-7-19-8-6-16;/h11-12,15,17H,5-10H2,1-4H3;1H/t12-;/m0./s1.
What are the key properties of (2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride?
(2S)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride has a molecular weight of 324.92 g/mol, XLogP of 1.62, 6 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]-3-methyl-1-thiomorpholin-4-ylbutan-1-one;hydrochloride is sourced from PubChem (CID 66546180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).