2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

C13H21N3O2S — CID 804941

IUPAC2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSC1=N[C@H]2CCCC[C@H]2N1)N1CCOCC1
InChIInChI=1S/C13H21N3O2S/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)/t10-,11+
InChIKeyYKWHALHXTMWCPC-PHIMTYICSA-N
MW283.40 g/mol
LogP0.85
Rot. Bonds2

About 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 804941) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID804941
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESO=C(CSC1=N[C@H]2CCCC[C@H]2N1)N1CCOCC1
InChIInChI=1S/C13H21N3O2S/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)/t10-,11+
InChIKeyYKWHALHXTMWCPC-PHIMTYICSA-N
XLogP0.85
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 804941) is 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is O=C(CSC1=N[C@H]2CCCC[C@H]2N1)N1CCOCC1.
What is the InChIKey of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is YKWHALHXTMWCPC-PHIMTYICSA-N. The full InChI is InChI=1S/C13H21N3O2S/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)/t10-,11+.
What are the key properties of 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 283.40 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 804941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).