1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile

C12H13NOS — CID 71385570

IUPAC1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile
SMILESCOCC1(C#N)SCCc2ccccc21
InChIInChI=1S/C12H13NOS/c1-14-9-12(8-13)11-5-3-2-4-10(11)6-7-15-12/h2-5H,6-7,9H2,1H3
InChIKeyUGPQAEMNJLLSQD-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.34
Rot. Bonds2

About 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile

1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile (PubChem CID 71385570) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile.

Molecular Properties

Compound Name1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile
PubChem CID71385570
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile
SMILESCOCC1(C#N)SCCc2ccccc21
InChIInChI=1S/C12H13NOS/c1-14-9-12(8-13)11-5-3-2-4-10(11)6-7-15-12/h2-5H,6-7,9H2,1H3
InChIKeyUGPQAEMNJLLSQD-UHFFFAOYSA-N
XLogP2.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3,4-dihydro-1H-2-benzothiopyran-1-carbonitrile
CID 12781286
1-Methyl-2-methylidene-3,4-dihydroisothiochromene-1-carbonitrile
CID 134894270
5-Fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile
CID 84590281
4-Fluoro-2-(oxan-4-ylsulfanylmethyl)benzonitrile
CID 103850192
3-(2-Methylphenyl)-1,4-oxathiane
CID 10488071
4-Methylidene-3-(2-methylphenyl)-1,4-oxathiane
CID 10655989
2-(2-Methoxyethylsulfanylmethyl)benzonitrile
CID 43414300
3-(Oxan-4-ylsulfanyl)-3-phenylpropanenitrile
CID 62994831
2-(Oxan-4-ylsulfanylmethyl)benzonitrile
CID 62995538
2-(3-Methoxypropylsulfanylmethyl)benzonitrile
CID 63855924
3-(Oxan-4-ylsulfanyl)-2-phenylpropanenitrile
CID 64535795
3-(2-Methoxyethylsulfanyl)-2-phenylpropanenitrile
CID 64537358

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile?
The IUPAC name of 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile (CID 71385570) is 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile.
What is the SMILES notation for 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile?
The canonical SMILES for 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile is COCC1(C#N)SCCc2ccccc21.
What is the InChIKey of 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile?
The InChIKey is UGPQAEMNJLLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-14-9-12(8-13)11-5-3-2-4-10(11)6-7-15-12/h2-5H,6-7,9H2,1H3.
What are the key properties of 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile?
1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile has a molecular weight of 219.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-3,4-dihydroisothiochromene-1-carbonitrile is sourced from PubChem (CID 71385570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).