ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile

C12H23NOS — CID 166129940

IUPACethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile
SMILESCC.CC.CC1(C#N)CC2(CS(=O)C2)C1
InChIInChI=1S/C8H11NOS.2C2H6/c1-7(4-9)2-8(3-7)5-11(10)6-8;2*1-2/h2-3,5-6H2,1H3;2*1-2H3
InChIKeyHHMCJRGVACIBGP-UHFFFAOYSA-N
MW229.39 g/mol
LogP3.11
Rot. Bonds

About ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile

ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile (PubChem CID 166129940) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Nameethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile
PubChem CID166129940
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Nameethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile
SMILESCC.CC.CC1(C#N)CC2(CS(=O)C2)C1
InChIInChI=1S/C8H11NOS.2C2H6/c1-7(4-9)2-8(3-7)5-11(10)6-8;2*1-2/h2-3,5-6H2,1H3;2*1-2H3
InChIKeyHHMCJRGVACIBGP-UHFFFAOYSA-N
XLogP3.11
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile?
The IUPAC name of ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile (CID 166129940) is ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile is CC.CC.CC1(C#N)CC2(CS(=O)C2)C1.
What is the InChIKey of ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile?
The InChIKey is HHMCJRGVACIBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS.2C2H6/c1-7(4-9)2-8(3-7)5-11(10)6-8;2*1-2/h2-3,5-6H2,1H3;2*1-2H3.
What are the key properties of ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile?
ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile has a molecular weight of 229.39 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-2-oxo-2λ4-thiaspiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 166129940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).