1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile

C16H15NS — CID 11032408

IUPAC1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile
SMILESCC1=C(C)CC2(C=C(C#N)c3ccccc3S2)C1
InChIInChI=1S/C16H15NS/c1-11-7-16(8-12(11)2)9-13(10-17)14-5-3-4-6-15(14)18-16/h3-6,9H,7-8H2,1-2H3
InChIKeyKTODLPFVCZDXHF-UHFFFAOYSA-N
MW253.37 g/mol
LogP4.57
Rot. Bonds

About 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile

1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile (PubChem CID 11032408) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile.

Molecular Properties

Compound Name1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile
PubChem CID11032408
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile
SMILESCC1=C(C)CC2(C=C(C#N)c3ccccc3S2)C1
InChIInChI=1S/C16H15NS/c1-11-7-16(8-12(11)2)9-13(10-17)14-5-3-4-6-15(14)18-16/h3-6,9H,7-8H2,1-2H3
InChIKeyKTODLPFVCZDXHF-UHFFFAOYSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile?
The IUPAC name of 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile (CID 11032408) is 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile.
What is the SMILES notation for 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile?
The canonical SMILES for 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile is CC1=C(C)CC2(C=C(C#N)c3ccccc3S2)C1.
What is the InChIKey of 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile?
The InChIKey is KTODLPFVCZDXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NS/c1-11-7-16(8-12(11)2)9-13(10-17)14-5-3-4-6-15(14)18-16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile?
1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile has a molecular weight of 253.37 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylspiro[cyclopentene-4,2'-thiochromene]-4'-carbonitrile is sourced from PubChem (CID 11032408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).