4-tert-butylphenol;10H-phenothiazine

C22H23NOS — CID 175126036

IUPAC4-tert-butylphenol;10H-phenothiazine
SMILESCC(C)(C)c1ccc(O)cc1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C10H14O/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-10(2,3)8-4-6-9(11)7-5-8/h1-8,13H;4-7,11H,1-3H3
InChIKeyFDZNCEMBVFCHLU-UHFFFAOYSA-N
MW349.50 g/mol
LogP6.58
Rot. Bonds

About 4-tert-butylphenol;10H-phenothiazine

4-tert-butylphenol;10H-phenothiazine (PubChem CID 175126036) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-tert-butylphenol;10H-phenothiazine.

Molecular Properties

Compound Name4-tert-butylphenol;10H-phenothiazine
PubChem CID175126036
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name4-tert-butylphenol;10H-phenothiazine
SMILESCC(C)(C)c1ccc(O)cc1.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C12H9NS.C10H14O/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-10(2,3)8-4-6-9(11)7-5-8/h1-8,13H;4-7,11H,1-3H3
InChIKeyFDZNCEMBVFCHLU-UHFFFAOYSA-N
XLogP6.58
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylphenol;10H-phenothiazine?
The IUPAC name of 4-tert-butylphenol;10H-phenothiazine (CID 175126036) is 4-tert-butylphenol;10H-phenothiazine.
What is the SMILES notation for 4-tert-butylphenol;10H-phenothiazine?
The canonical SMILES for 4-tert-butylphenol;10H-phenothiazine is CC(C)(C)c1ccc(O)cc1.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 4-tert-butylphenol;10H-phenothiazine?
The InChIKey is FDZNCEMBVFCHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS.C10H14O/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-10(2,3)8-4-6-9(11)7-5-8/h1-8,13H;4-7,11H,1-3H3.
What are the key properties of 4-tert-butylphenol;10H-phenothiazine?
4-tert-butylphenol;10H-phenothiazine has a molecular weight of 349.50 g/mol, XLogP of 6.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylphenol;10H-phenothiazine is sourced from PubChem (CID 175126036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).