3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole

C25H28S — CID 90243989

IUPAC3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole
SMILESCc1ccc(-c2sc3c(c2C)C(C)(C)C(C)(C)c2cc(C)ccc2-3)cc1
InChIInChI=1S/C25H28S/c1-15-8-11-18(12-9-15)22-17(3)21-23(26-22)19-13-10-16(2)14-20(19)24(4,5)25(21,6)7/h8-14H,1-7H3
InChIKeyUOHAJUSOXQGECH-UHFFFAOYSA-N
MW360.57 g/mol
LogP7.58
Rot. Bonds1

About 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole

3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole (PubChem CID 90243989) has the molecular formula C25H28S and a molecular weight of 360.57 g/mol. Its IUPAC name is 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole.

Molecular Properties

Compound Name3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole
PubChem CID90243989
Molecular FormulaC25H28S
Molecular Weight360.57 g/mol
Exact Mass360.19
IUPAC Name3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole
SMILESCc1ccc(-c2sc3c(c2C)C(C)(C)C(C)(C)c2cc(C)ccc2-3)cc1
InChIInChI=1S/C25H28S/c1-15-8-11-18(12-9-15)22-17(3)21-23(26-22)19-13-10-16(2)14-20(19)24(4,5)25(21,6)7/h8-14H,1-7H3
InChIKeyUOHAJUSOXQGECH-UHFFFAOYSA-N
XLogP7.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole?
The IUPAC name of 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole (CID 90243989) is 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole.
What is the SMILES notation for 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole?
The canonical SMILES for 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole is Cc1ccc(-c2sc3c(c2C)C(C)(C)C(C)(C)c2cc(C)ccc2-3)cc1.
What is the InChIKey of 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole?
The InChIKey is UOHAJUSOXQGECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28S/c1-15-8-11-18(12-9-15)22-17(3)21-23(26-22)19-13-10-16(2)14-20(19)24(4,5)25(21,6)7/h8-14H,1-7H3.
What are the key properties of 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole?
3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole has a molecular weight of 360.57 g/mol, XLogP of 7.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,7-hexamethyl-2-(4-methylphenyl)benzo[g][1]benzothiole is sourced from PubChem (CID 90243989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).