[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate

C24H28N2O2S — CID 66781362

IUPAC[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate
SMILESCc1c(OC#N)ccc(Sc2ccc(OC#N)c(C)c2C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C24H28N2O2S/c1-15-17(27-13-25)9-11-19(21(15)23(3,4)5)29-20-12-10-18(28-14-26)16(2)22(20)24(6,7)8/h9-12H,1-8H3
InChIKeyCJDQIRHJDKRFBS-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.77
Rot. Bonds4

About [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate

[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate (PubChem CID 66781362) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate.

Molecular Properties

Compound Name[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate
PubChem CID66781362
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate
SMILESCc1c(OC#N)ccc(Sc2ccc(OC#N)c(C)c2C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C24H28N2O2S/c1-15-17(27-13-25)9-11-19(21(15)23(3,4)5)29-20-12-10-18(28-14-26)16(2)22(20)24(6,7)8/h9-12H,1-8H3
InChIKeyCJDQIRHJDKRFBS-UHFFFAOYSA-N
XLogP6.77
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate?
The IUPAC name of [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate (CID 66781362) is [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate.
What is the SMILES notation for [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate?
The canonical SMILES for [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate is Cc1c(OC#N)ccc(Sc2ccc(OC#N)c(C)c2C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate?
The InChIKey is CJDQIRHJDKRFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-15-17(27-13-25)9-11-19(21(15)23(3,4)5)29-20-12-10-18(28-14-26)16(2)22(20)24(6,7)8/h9-12H,1-8H3.
What are the key properties of [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate?
[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate has a molecular weight of 408.57 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate is sourced from PubChem (CID 66781362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).