2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide

C12H13NOS — CID 71418929

IUPAC2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide
SMILESO=S1c2ccccc2N=C2CCCCC21
InChIInChI=1S/C12H13NOS/c14-15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15/h1,3,5,7,12H,2,4,6,8H2
InChIKeyNTCWUNDSSGTKTC-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.82
Rot. Bonds

About 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide

2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide (PubChem CID 71418929) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide.

Molecular Properties

Compound Name2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide
PubChem CID71418929
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide
SMILESO=S1c2ccccc2N=C2CCCCC21
InChIInChI=1S/C12H13NOS/c14-15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15/h1,3,5,7,12H,2,4,6,8H2
InChIKeyNTCWUNDSSGTKTC-UHFFFAOYSA-N
XLogP2.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide?
The IUPAC name of 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide (CID 71418929) is 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide.
What is the SMILES notation for 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide?
The canonical SMILES for 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide is O=S1c2ccccc2N=C2CCCCC21.
What is the InChIKey of 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide?
The InChIKey is NTCWUNDSSGTKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c14-15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15/h1,3,5,7,12H,2,4,6,8H2.
What are the key properties of 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide?
2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide has a molecular weight of 219.31 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a-tetrahydro-1H-phenothiazine 5-oxide is sourced from PubChem (CID 71418929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).