2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

C21H22N2O2S — CID 162779047

IUPAC2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCc1ccccc1Sc1c(C#N)cc(OC(C)C)c(OC(C)C)c1C#N
InChIInChI=1S/C21H22N2O2S/c1-13(2)24-18-10-16(11-22)21(17(12-23)20(18)25-14(3)4)26-19-9-7-6-8-15(19)5/h6-10,13-14H,1-5H3
InChIKeyVJRGTDXYEISFTN-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.46
Rot. Bonds6

About 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile

2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (PubChem CID 162779047) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
PubChem CID162779047
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCc1ccccc1Sc1c(C#N)cc(OC(C)C)c(OC(C)C)c1C#N
InChIInChI=1S/C21H22N2O2S/c1-13(2)24-18-10-16(11-22)21(17(12-23)20(18)25-14(3)4)26-19-9-7-6-8-15(19)5/h6-10,13-14H,1-5H3
InChIKeyVJRGTDXYEISFTN-UHFFFAOYSA-N
XLogP5.46
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 90015427
4,5-di(propan-2-yloxy)-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene-1,3-dicarbonitrile
CID 90016050
2-[(4-phenylphenyl)methyl]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 90015787
2-[2,4-dicyano-3-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 151724239
3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 58583764
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
2-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875705
2-(2,4-dimethylphenyl)sulfanyl-3-methylbenzonitrile
CID 107110779
2-(4-chlorophenoxy)-4,5-dihydroxybenzene-1,3-dicarbonitrile;2-(4-chlorophenoxy)-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
CID 90015377
ethane;propane;2-propan-2-yloxybenzonitrile
CID 145341858
2-(2-methylphenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
CID 1489504
5-(2-methylphenyl)sulfanyl-1H-pyrrole-3-carbonitrile
CID 70576401

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (CID 162779047) is 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is Cc1ccccc1Sc1c(C#N)cc(OC(C)C)c(OC(C)C)c1C#N.
What is the InChIKey of 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The InChIKey is VJRGTDXYEISFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-13(2)24-18-10-16(11-22)21(17(12-23)20(18)25-14(3)4)26-19-9-7-6-8-15(19)5/h6-10,13-14H,1-5H3.
What are the key properties of 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile has a molecular weight of 366.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 162779047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).