2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride

C12H17ClN2OS — CID 119281363

IUPAC2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride
SMILESCl.NCC(=O)N1CCSCC1c1ccccc1
InChIInChI=1S/C12H16N2OS.ClH/c13-8-12(15)14-6-7-16-9-11(14)10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
InChIKeyKECLEHTVGWEAGE-UHFFFAOYSA-N
MW272.80 g/mol
LogP1.68
Rot. Bonds2

About 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride

2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride (PubChem CID 119281363) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride
PubChem CID119281363
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride
SMILESCl.NCC(=O)N1CCSCC1c1ccccc1
InChIInChI=1S/C12H16N2OS.ClH/c13-8-12(15)14-6-7-16-9-11(14)10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H
InChIKeyKECLEHTVGWEAGE-UHFFFAOYSA-N
XLogP1.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 119708915
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CID 120588087
4-amino-1-(3-phenylthiomorpholin-4-yl)pentan-1-one
CID 120559857
2-amino-1-(3-phenylmorpholin-4-yl)ethanone;hydrochloride
CID 119337230
7-amino-1-[3-(4-chlorophenyl)thiomorpholin-4-yl]heptan-1-one;hydrochloride
CID 119793251
1-(3-phenylthiomorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119708943
3-phenylthiomorpholine-4-sulfinic acid
CID 71087504
(5-methyl-1-piperidin-4-yltriazol-4-yl)-(3-phenylthiomorpholin-4-yl)methanone;hydrochloride
CID 119708916
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
(6-methylsulfonyl-3-pyridinyl)-(3-phenylthiomorpholin-4-yl)methanone
CID 167751744
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-(4-methylphenyl)thiomorpholin-4-yl]methanone;hydrochloride
CID 120793631
7-phenyl-1-(2-thiomorpholin-3-ylacetyl)-1,4-diazepan-5-one;hydrochloride
CID 119937231

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride (CID 119281363) is 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride is Cl.NCC(=O)N1CCSCC1c1ccccc1.
What is the InChIKey of 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride?
The InChIKey is KECLEHTVGWEAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS.ClH/c13-8-12(15)14-6-7-16-9-11(14)10-4-2-1-3-5-10;/h1-5,11H,6-9,13H2;1H.
What are the key properties of 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride?
2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride has a molecular weight of 272.80 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 119281363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).