4-methoxy-2,3-dihydrothiochromene-4-carbonitrile

C11H11NOS — CID 66072767

IUPAC4-methoxy-2,3-dihydrothiochromene-4-carbonitrile
SMILESCOC1(C#N)CCSc2ccccc21
InChIInChI=1S/C11H11NOS/c1-13-11(8-12)6-7-14-10-5-3-2-4-9(10)11/h2-5H,6-7H2,1H3
InChIKeyPFPIHTIQTCLHTM-UHFFFAOYSA-N
MW205.28 g/mol
LogP2.55
Rot. Bonds1

About 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile

4-methoxy-2,3-dihydrothiochromene-4-carbonitrile (PubChem CID 66072767) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2,3-dihydrothiochromene-4-carbonitrile
PubChem CID66072767
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name4-methoxy-2,3-dihydrothiochromene-4-carbonitrile
SMILESCOC1(C#N)CCSc2ccccc21
InChIInChI=1S/C11H11NOS/c1-13-11(8-12)6-7-14-10-5-3-2-4-9(10)11/h2-5H,6-7H2,1H3
InChIKeyPFPIHTIQTCLHTM-UHFFFAOYSA-N
XLogP2.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile?
The IUPAC name of 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile (CID 66072767) is 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile.
What is the SMILES notation for 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile?
The canonical SMILES for 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile is COC1(C#N)CCSc2ccccc21.
What is the InChIKey of 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile?
The InChIKey is PFPIHTIQTCLHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS/c1-13-11(8-12)6-7-14-10-5-3-2-4-9(10)11/h2-5H,6-7H2,1H3.
What are the key properties of 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile?
4-methoxy-2,3-dihydrothiochromene-4-carbonitrile has a molecular weight of 205.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3-dihydrothiochromene-4-carbonitrile is sourced from PubChem (CID 66072767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).