2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine

C20H25NS — CID 163372266

IUPAC2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine
SMILESCC(C)CC(c1ccc2c(c1)Nc1ccccc1S2)C(C)C
InChIInChI=1S/C20H25NS/c1-13(2)11-16(14(3)4)15-9-10-20-18(12-15)21-17-7-5-6-8-19(17)22-20/h5-10,12-14,16,21H,11H2,1-4H3
InChIKeyPFACWWRXKUDJQQ-UHFFFAOYSA-N
MW311.49 g/mol
LogP6.68
Rot. Bonds4

About 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine

2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine (PubChem CID 163372266) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine.

Molecular Properties

Compound Name2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine
PubChem CID163372266
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine
SMILESCC(C)CC(c1ccc2c(c1)Nc1ccccc1S2)C(C)C
InChIInChI=1S/C20H25NS/c1-13(2)11-16(14(3)4)15-9-10-20-18(12-15)21-17-7-5-6-8-19(17)22-20/h5-10,12-14,16,21H,11H2,1-4H3
InChIKeyPFACWWRXKUDJQQ-UHFFFAOYSA-N
XLogP6.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine?
The IUPAC name of 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine (CID 163372266) is 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine.
What is the SMILES notation for 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine?
The canonical SMILES for 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine is CC(C)CC(c1ccc2c(c1)Nc1ccccc1S2)C(C)C.
What is the InChIKey of 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine?
The InChIKey is PFACWWRXKUDJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-13(2)11-16(14(3)4)15-9-10-20-18(12-15)21-17-7-5-6-8-19(17)22-20/h5-10,12-14,16,21H,11H2,1-4H3.
What are the key properties of 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine?
2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine has a molecular weight of 311.49 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine is sourced from PubChem (CID 163372266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).