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

C11H11NS — CID 12781286

IUPAC1-methyl-3,4-dihydroisothiochromene-1-carbonitrile
SMILESCC1(C#N)SCCc2ccccc21
InChIInChI=1S/C11H11NS/c1-11(8-12)10-5-3-2-4-9(10)6-7-13-11/h2-5H,6-7H2,1H3
InChIKeyBMOMKZCRZZLPBV-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.71
Rot. Bonds

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

1-methyl-3,4-dihydroisothiochromene-1-carbonitrile (PubChem CID 12781286) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-3,4-dihydroisothiochromene-1-carbonitrile
PubChem CID12781286
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name1-methyl-3,4-dihydroisothiochromene-1-carbonitrile
SMILESCC1(C#N)SCCc2ccccc21
InChIInChI=1S/C11H11NS/c1-11(8-12)10-5-3-2-4-9(10)6-7-13-11/h2-5H,6-7H2,1H3
InChIKeyBMOMKZCRZZLPBV-UHFFFAOYSA-N
XLogP2.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile?
The IUPAC name of 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile (CID 12781286) is 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile.
What is the SMILES notation for 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile?
The canonical SMILES for 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile is CC1(C#N)SCCc2ccccc21.
What is the InChIKey of 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile?
The InChIKey is BMOMKZCRZZLPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-11(8-12)10-5-3-2-4-9(10)6-7-13-11/h2-5H,6-7H2,1H3.
What are the key properties of 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile?
1-methyl-3,4-dihydroisothiochromene-1-carbonitrile has a molecular weight of 189.28 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dihydroisothiochromene-1-carbonitrile is sourced from PubChem (CID 12781286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).