3,7,9a,10-tetrahydro-2H-phenothiazine

C12H13NS — CID 147490470

IUPAC3,7,9a,10-tetrahydro-2H-phenothiazine
SMILESC1=CC2NC3=CCCC=C3SC2=CC1
InChIInChI=1S/C12H13NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,5-9,13H,2-4H2
InChIKeyFFKQPHGOPPIJPG-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.10
Rot. Bonds

About 3,7,9a,10-tetrahydro-2H-phenothiazine

3,7,9a,10-tetrahydro-2H-phenothiazine (PubChem CID 147490470) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3,7,9a,10-tetrahydro-2H-phenothiazine.

Molecular Properties

Compound Name3,7,9a,10-tetrahydro-2H-phenothiazine
PubChem CID147490470
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3,7,9a,10-tetrahydro-2H-phenothiazine
SMILESC1=CC2NC3=CCCC=C3SC2=CC1
InChIInChI=1S/C12H13NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,5-9,13H,2-4H2
InChIKeyFFKQPHGOPPIJPG-UHFFFAOYSA-N
XLogP3.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,9a,10-tetrahydro-2H-phenothiazine?
The IUPAC name of 3,7,9a,10-tetrahydro-2H-phenothiazine (CID 147490470) is 3,7,9a,10-tetrahydro-2H-phenothiazine.
What is the SMILES notation for 3,7,9a,10-tetrahydro-2H-phenothiazine?
The canonical SMILES for 3,7,9a,10-tetrahydro-2H-phenothiazine is C1=CC2NC3=CCCC=C3SC2=CC1.
What is the InChIKey of 3,7,9a,10-tetrahydro-2H-phenothiazine?
The InChIKey is FFKQPHGOPPIJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,5-9,13H,2-4H2.
What are the key properties of 3,7,9a,10-tetrahydro-2H-phenothiazine?
3,7,9a,10-tetrahydro-2H-phenothiazine has a molecular weight of 203.31 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9a,10-tetrahydro-2H-phenothiazine is sourced from PubChem (CID 147490470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).