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

C22H24N2O2S — CID 90015427

IUPAC2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCc1ccc(Sc2c(C#N)cc(OC(C)C)c(OC(C)C)c2C#N)c(C)c1
InChIInChI=1S/C22H24N2O2S/c1-13(2)25-19-10-17(11-23)22(18(12-24)21(19)26-14(3)4)27-20-8-7-15(5)9-16(20)6/h7-10,13-14H,1-6H3
InChIKeySMFNJGNGYDZPCS-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.77
Rot. Bonds6

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

2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (PubChem CID 90015427) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
PubChem CID90015427
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile
SMILESCc1ccc(Sc2c(C#N)cc(OC(C)C)c(OC(C)C)c2C#N)c(C)c1
InChIInChI=1S/C22H24N2O2S/c1-13(2)25-19-10-17(11-23)22(18(12-24)21(19)26-14(3)4)27-20-8-7-15(5)9-16(20)6/h7-10,13-14H,1-6H3
InChIKeySMFNJGNGYDZPCS-UHFFFAOYSA-N
XLogP5.77
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile (CID 90015427) is 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is Cc1ccc(Sc2c(C#N)cc(OC(C)C)c(OC(C)C)c2C#N)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
The InChIKey is SMFNJGNGYDZPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-13(2)25-19-10-17(11-23)22(18(12-24)21(19)26-14(3)4)27-20-8-7-15(5)9-16(20)6/h7-10,13-14H,1-6H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile?
2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile has a molecular weight of 380.51 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-4,5-di(propan-2-yloxy)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 90015427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).