4-methyl-4-phenylthiochromene-2-carbonitrile

C17H13NS — CID 14226053

IUPAC4-methyl-4-phenylthiochromene-2-carbonitrile
SMILESCC1(c2ccccc2)C=C(C#N)Sc2ccccc21
InChIInChI=1S/C17H13NS/c1-17(13-7-3-2-4-8-13)11-14(12-18)19-16-10-6-5-9-15(16)17/h2-11H,1H3
InChIKeyJUGZMNZWJHZCLN-UHFFFAOYSA-N
MW263.37 g/mol
LogP4.51
Rot. Bonds1

About 4-methyl-4-phenylthiochromene-2-carbonitrile

4-methyl-4-phenylthiochromene-2-carbonitrile (PubChem CID 14226053) has the molecular formula C17H13NS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-methyl-4-phenylthiochromene-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-4-phenylthiochromene-2-carbonitrile
PubChem CID14226053
Molecular FormulaC17H13NS
Molecular Weight263.37 g/mol
Exact Mass263.08
IUPAC Name4-methyl-4-phenylthiochromene-2-carbonitrile
SMILESCC1(c2ccccc2)C=C(C#N)Sc2ccccc21
InChIInChI=1S/C17H13NS/c1-17(13-7-3-2-4-8-13)11-14(12-18)19-16-10-6-5-9-15(16)17/h2-11H,1H3
InChIKeyJUGZMNZWJHZCLN-UHFFFAOYSA-N
XLogP4.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenylthiochromene-2-carbonitrile?
The IUPAC name of 4-methyl-4-phenylthiochromene-2-carbonitrile (CID 14226053) is 4-methyl-4-phenylthiochromene-2-carbonitrile.
What is the SMILES notation for 4-methyl-4-phenylthiochromene-2-carbonitrile?
The canonical SMILES for 4-methyl-4-phenylthiochromene-2-carbonitrile is CC1(c2ccccc2)C=C(C#N)Sc2ccccc21.
What is the InChIKey of 4-methyl-4-phenylthiochromene-2-carbonitrile?
The InChIKey is JUGZMNZWJHZCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NS/c1-17(13-7-3-2-4-8-13)11-14(12-18)19-16-10-6-5-9-15(16)17/h2-11H,1H3.
What are the key properties of 4-methyl-4-phenylthiochromene-2-carbonitrile?
4-methyl-4-phenylthiochromene-2-carbonitrile has a molecular weight of 263.37 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenylthiochromene-2-carbonitrile is sourced from PubChem (CID 14226053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).