1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile

C12H13NS — CID 134894270

IUPAC1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile
SMILESC=S1CCc2ccccc2C1(C)C#N
InChIInChI=1S/C12H13NS/c1-12(9-13)11-6-4-3-5-10(11)7-8-14(12)2/h3-6H,2,7-8H2,1H3
InChIKeyHFGFWNYIMZIBHZ-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.68
Rot. Bonds

About 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile

1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile (PubChem CID 134894270) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile
PubChem CID134894270
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile
SMILESC=S1CCc2ccccc2C1(C)C#N
InChIInChI=1S/C12H13NS/c1-12(9-13)11-6-4-3-5-10(11)7-8-14(12)2/h3-6H,2,7-8H2,1H3
InChIKeyHFGFWNYIMZIBHZ-UHFFFAOYSA-N
XLogP2.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile?
The IUPAC name of 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile (CID 134894270) is 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile.
What is the SMILES notation for 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile?
The canonical SMILES for 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile is C=S1CCc2ccccc2C1(C)C#N.
What is the InChIKey of 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile?
The InChIKey is HFGFWNYIMZIBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-12(9-13)11-6-4-3-5-10(11)7-8-14(12)2/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile?
1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile has a molecular weight of 203.31 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile is sourced from PubChem (CID 134894270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).