2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride

C13H22ClN3O2S — CID 2926823

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride
SMILESCl.O=C(CSC1=NC2CCCCC2N1)N1CCOCC1
InChIInChI=1S/C13H21N3O2S.ClH/c17-12(16-5-7-18-8-6-16)9-19-13-14-10-3-1-2-4-11(10)15-13;/h10-11H,1-9H2,(H,14,15);1H
InChIKeyODWQTOGMAJTVIJ-UHFFFAOYSA-N
MW319.86 g/mol
LogP1.27
Rot. Bonds2

About 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride

2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride (PubChem CID 2926823) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride
PubChem CID2926823
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride
SMILESCl.O=C(CSC1=NC2CCCCC2N1)N1CCOCC1
InChIInChI=1S/C13H21N3O2S.ClH/c17-12(16-5-7-18-8-6-16)9-19-13-14-10-3-1-2-4-11(10)15-13;/h10-11H,1-9H2,(H,14,15);1H
InChIKeyODWQTOGMAJTVIJ-UHFFFAOYSA-N
XLogP1.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride (CID 2926823) is 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride is Cl.O=C(CSC1=NC2CCCCC2N1)N1CCOCC1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride?
The InChIKey is ODWQTOGMAJTVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.ClH/c17-12(16-5-7-18-8-6-16)9-19-13-14-10-3-1-2-4-11(10)15-13;/h10-11H,1-9H2,(H,14,15);1H.
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride?
2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride has a molecular weight of 319.86 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylsulfanyl)-1-morpholin-4-ylethanone;hydrochloride is sourced from PubChem (CID 2926823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).