3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine

C26H31NO2S — CID 134238320

IUPAC3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine
SMILESCC(C)(C)c1ccc(O)c(O)c1C(C)(C)C.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C14H22O2.C12H9NS/c1-13(2,3)9-7-8-10(15)12(16)11(9)14(4,5)6;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h7-8,15-16H,1-6H3;1-8,13H
InChIKeyNTBJNMRUBSDZJY-UHFFFAOYSA-N
MW421.61 g/mol
LogP7.59
Rot. Bonds

About 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine

3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine (PubChem CID 134238320) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine.

Molecular Properties

Compound Name3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine
PubChem CID134238320
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine
SMILESCC(C)(C)c1ccc(O)c(O)c1C(C)(C)C.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C14H22O2.C12H9NS/c1-13(2,3)9-7-8-10(15)12(16)11(9)14(4,5)6;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h7-8,15-16H,1-6H3;1-8,13H
InChIKeyNTBJNMRUBSDZJY-UHFFFAOYSA-N
XLogP7.59
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine?
The IUPAC name of 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine (CID 134238320) is 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine.
What is the SMILES notation for 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine?
The canonical SMILES for 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine is CC(C)(C)c1ccc(O)c(O)c1C(C)(C)C.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine?
The InChIKey is NTBJNMRUBSDZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C12H9NS/c1-13(2,3)9-7-8-10(15)12(16)11(9)14(4,5)6;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h7-8,15-16H,1-6H3;1-8,13H.
What are the key properties of 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine?
3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine has a molecular weight of 421.61 g/mol, XLogP of 7.59, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butylbenzene-1,2-diol;10H-phenothiazine is sourced from PubChem (CID 134238320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).