1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile

C17H18N4OS — CID 102305370

IUPAC1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile
SMILESCC1(C)SC2(C(C)(C)C(=O)C2(C)C)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H18N4OS/c1-12(2)11(22)13(3,4)17(12)16(9-20,10-21)15(7-18,8-19)14(5,6)23-17/h1-6H3
InChIKeyQXSNBSMZXRGSBH-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.95
Rot. Bonds

About 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile

1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile (PubChem CID 102305370) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile.

Molecular Properties

Compound Name1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile
PubChem CID102305370
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile
SMILESCC1(C)SC2(C(C)(C)C(=O)C2(C)C)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C17H18N4OS/c1-12(2)11(22)13(3,4)17(12)16(9-20,10-21)15(7-18,8-19)14(5,6)23-17/h1-6H3
InChIKeyQXSNBSMZXRGSBH-UHFFFAOYSA-N
XLogP2.95
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile?
The IUPAC name of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile (CID 102305370) is 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile.
What is the SMILES notation for 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile?
The canonical SMILES for 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile is CC1(C)SC2(C(C)(C)C(=O)C2(C)C)C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile?
The InChIKey is QXSNBSMZXRGSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-12(2)11(22)13(3,4)17(12)16(9-20,10-21)15(7-18,8-19)14(5,6)23-17/h1-6H3.
What are the key properties of 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile?
1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile has a molecular weight of 326.43 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,6,6-hexamethyl-2-oxo-5-thiaspiro[3.4]octane-7,7,8,8-tetracarbonitrile is sourced from PubChem (CID 102305370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).