1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol

C24H32OS2 — CID 72543027

IUPAC1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol
SMILESCCOc1c(C(S)=C(S)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H32OS2/c1-8-25-20-18(22(27)21(26)16-12-10-9-11-13-16)14-17(23(2,3)4)15-19(20)24(5,6)7/h9-15,26-27H,8H2,1-7H3
InChIKeyWTHOZXIYCRRODX-UHFFFAOYSA-N
MW400.65 g/mol
LogP7.37
Rot. Bonds4

About 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol

1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol (PubChem CID 72543027) has the molecular formula C24H32OS2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol
PubChem CID72543027
Molecular FormulaC24H32OS2
Molecular Weight400.65 g/mol
Exact Mass400.19
IUPAC Name1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol
SMILESCCOc1c(C(S)=C(S)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C24H32OS2/c1-8-25-20-18(22(27)21(26)16-12-10-9-11-13-16)14-17(23(2,3)4)15-19(20)24(5,6)7/h9-15,26-27H,8H2,1-7H3
InChIKeyWTHOZXIYCRRODX-UHFFFAOYSA-N
XLogP7.37
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol?
The IUPAC name of 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol (CID 72543027) is 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol?
The canonical SMILES for 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol is CCOc1c(C(S)=C(S)c2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol?
The InChIKey is WTHOZXIYCRRODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32OS2/c1-8-25-20-18(22(27)21(26)16-12-10-9-11-13-16)14-17(23(2,3)4)15-19(20)24(5,6)7/h9-15,26-27H,8H2,1-7H3.
What are the key properties of 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol?
1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol has a molecular weight of 400.65 g/mol, XLogP of 7.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-ethoxyphenyl)-2-phenylethene-1,2-dithiol is sourced from PubChem (CID 72543027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).