1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride

C11H21ClN2OS — CID 142636132

IUPAC1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCSCC1CN1CCCC1.Cl
InChIInChI=1S/C11H20N2OS.ClH/c1-10(14)13-6-7-15-9-11(13)8-12-4-2-3-5-12;/h11H,2-9H2,1H3;1H
InChIKeyFZDQZSUMCXBNSX-UHFFFAOYSA-N
MW264.82 g/mol
LogP1.47
Rot. Bonds2

About 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride

1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride (PubChem CID 142636132) has the molecular formula C11H21ClN2OS and a molecular weight of 264.82 g/mol. Its IUPAC name is 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
PubChem CID142636132
Molecular FormulaC11H21ClN2OS
Molecular Weight264.82 g/mol
Exact Mass264.11
IUPAC Name1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCSCC1CN1CCCC1.Cl
InChIInChI=1S/C11H20N2OS.ClH/c1-10(14)13-6-7-15-9-11(13)8-12-4-2-3-5-12;/h11H,2-9H2,1H3;1H
InChIKeyFZDQZSUMCXBNSX-UHFFFAOYSA-N
XLogP1.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.82
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
(4-methylthiadiazol-5-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568908
2-pyridin-3-yl-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 18915165
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
(5-methyl-2,3-dihydro-1H-inden-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915119
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914955
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
cyclobutyl-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105353
2,2-dimethyl-1-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90569144
2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472

Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride (CID 142636132) is 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride is CC(=O)N1CCSCC1CN1CCCC1.Cl.
What is the InChIKey of 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
The InChIKey is FZDQZSUMCXBNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS.ClH/c1-10(14)13-6-7-15-9-11(13)8-12-4-2-3-5-12;/h11H,2-9H2,1H3;1H.
What are the key properties of 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride?
1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride has a molecular weight of 264.82 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone;hydrochloride is sourced from PubChem (CID 142636132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).