7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile

C17H22N2OS — CID 3746857

IUPAC7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C21CCCCC1
InChIInChI=1S/C17H22N2OS/c1-16(2)8-12-14(13(20)9-16)17(6-4-3-5-7-17)11(10-18)15(21)19-12/h11H,3-9H2,1-2H3,(H,19,21)
InChIKeyHJZYCOFRTLJCJY-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.65
Rot. Bonds

About 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile

7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile (PubChem CID 3746857) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile
PubChem CID3746857
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C21CCCCC1
InChIInChI=1S/C17H22N2OS/c1-16(2)8-12-14(13(20)9-16)17(6-4-3-5-7-17)11(10-18)15(21)19-12/h11H,3-9H2,1-2H3,(H,19,21)
InChIKeyHJZYCOFRTLJCJY-UHFFFAOYSA-N
XLogP3.65
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile (CID 3746857) is 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)C21CCCCC1.
What is the InChIKey of 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile?
The InChIKey is HJZYCOFRTLJCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-16(2)8-12-14(13(20)9-16)17(6-4-3-5-7-17)11(10-18)15(21)19-12/h11H,3-9H2,1-2H3,(H,19,21).
What are the key properties of 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile?
7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile has a molecular weight of 302.44 g/mol, XLogP of 3.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-oxo-2-sulfanylidenespiro[1,3,6,8-tetrahydroquinoline-4,1'-cyclohexane]-3-carbonitrile is sourced from PubChem (CID 3746857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).