1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone

C12H17N3OS2 — CID 134937859

IUPAC1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone
SMILESCC(=O)[C@@H]1CNC2(SCCS2)[C@H]1c1cn(C)cn1
InChIInChI=1S/C12H17N3OS2/c1-8(16)9-5-14-12(17-3-4-18-12)11(9)10-6-15(2)7-13-10/h6-7,9,11,14H,3-5H2,1-2H3/t9-,11+/m0/s1
InChIKeyBVNTVGLNZFAMKH-GXSJLCMTSA-N
MW283.42 g/mol
LogP1.45
Rot. Bonds2

About 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone

1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone (PubChem CID 134937859) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone
PubChem CID134937859
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone
SMILESCC(=O)[C@@H]1CNC2(SCCS2)[C@H]1c1cn(C)cn1
InChIInChI=1S/C12H17N3OS2/c1-8(16)9-5-14-12(17-3-4-18-12)11(9)10-6-15(2)7-13-10/h6-7,9,11,14H,3-5H2,1-2H3/t9-,11+/m0/s1
InChIKeyBVNTVGLNZFAMKH-GXSJLCMTSA-N
XLogP1.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone?
The IUPAC name of 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone (CID 134937859) is 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone.
What is the SMILES notation for 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone?
The canonical SMILES for 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone is CC(=O)[C@@H]1CNC2(SCCS2)[C@H]1c1cn(C)cn1.
What is the InChIKey of 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone?
The InChIKey is BVNTVGLNZFAMKH-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-8(16)9-5-14-12(17-3-4-18-12)11(9)10-6-15(2)7-13-10/h6-7,9,11,14H,3-5H2,1-2H3/t9-,11+/m0/s1.
What are the key properties of 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone?
1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone has a molecular weight of 283.42 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R)-9-(1-methylimidazol-4-yl)-1,4-dithia-6-azaspiro[4.4]nonan-8-yl]ethanone is sourced from PubChem (CID 134937859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).