10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium

C24H25OS+ — CID 58445563

IUPAC10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1C(C)(C)C
InChIInChI=1S/C24H25OS/c1-16-14-18(15-17(2)23(16)24(3,4)5)26-21-12-8-6-10-19(21)25-20-11-7-9-13-22(20)26/h6-15H,1-5H3/q+1
InChIKeyBLSARIKPSXYDIG-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.80
Rot. Bonds1

About 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium

10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium (PubChem CID 58445563) has the molecular formula C24H25OS+ and a molecular weight of 361.53 g/mol. Its IUPAC name is 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium.

Molecular Properties

Compound Name10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium
PubChem CID58445563
Molecular FormulaC24H25OS+
Molecular Weight361.53 g/mol
Exact Mass361.16
IUPAC Name10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1C(C)(C)C
InChIInChI=1S/C24H25OS/c1-16-14-18(15-17(2)23(16)24(3,4)5)26-21-12-8-6-10-19(21)25-20-11-7-9-13-22(20)26/h6-15H,1-5H3/q+1
InChIKeyBLSARIKPSXYDIG-UHFFFAOYSA-N
XLogP6.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?
The IUPAC name of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium (CID 58445563) is 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium.
What is the SMILES notation for 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?
The canonical SMILES for 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium is Cc1cc([S+]2c3ccccc3Oc3ccccc32)cc(C)c1C(C)(C)C.
What is the InChIKey of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?
The InChIKey is BLSARIKPSXYDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25OS/c1-16-14-18(15-17(2)23(16)24(3,4)5)26-21-12-8-6-10-19(21)25-20-11-7-9-13-22(20)26/h6-15H,1-5H3/q+1.
What are the key properties of 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium?
10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium has a molecular weight of 361.53 g/mol, XLogP of 6.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butyl-3,5-dimethylphenyl)phenoxathiin-10-ium is sourced from PubChem (CID 58445563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).