3-tert-butyl-10H-phenothiazine

C16H17NS — CID 22081246

IUPAC3-tert-butyl-10H-phenothiazine
SMILESCC(C)(C)c1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C16H17NS/c1-16(2,3)11-8-9-13-15(10-11)18-14-7-5-4-6-12(14)17-13/h4-10,17H,1-3H3
InChIKeyPAWLMNZZDMBOOL-UHFFFAOYSA-N
MW255.39 g/mol
LogP5.19
Rot. Bonds

About 3-tert-butyl-10H-phenothiazine

3-tert-butyl-10H-phenothiazine (PubChem CID 22081246) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is 3-tert-butyl-10H-phenothiazine.

Molecular Properties

Compound Name3-tert-butyl-10H-phenothiazine
PubChem CID22081246
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC Name3-tert-butyl-10H-phenothiazine
SMILESCC(C)(C)c1ccc2c(c1)Sc1ccccc1N2
InChIInChI=1S/C16H17NS/c1-16(2,3)11-8-9-13-15(10-11)18-14-7-5-4-6-12(14)17-13/h4-10,17H,1-3H3
InChIKeyPAWLMNZZDMBOOL-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-10H-phenothiazine?
The IUPAC name of 3-tert-butyl-10H-phenothiazine (CID 22081246) is 3-tert-butyl-10H-phenothiazine.
What is the SMILES notation for 3-tert-butyl-10H-phenothiazine?
The canonical SMILES for 3-tert-butyl-10H-phenothiazine is CC(C)(C)c1ccc2c(c1)Sc1ccccc1N2.
What is the InChIKey of 3-tert-butyl-10H-phenothiazine?
The InChIKey is PAWLMNZZDMBOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-16(2,3)11-8-9-13-15(10-11)18-14-7-5-4-6-12(14)17-13/h4-10,17H,1-3H3.
What are the key properties of 3-tert-butyl-10H-phenothiazine?
3-tert-butyl-10H-phenothiazine has a molecular weight of 255.39 g/mol, XLogP of 5.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-10H-phenothiazine is sourced from PubChem (CID 22081246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).