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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Related Compounds

3,4,4a,5-tetrahydro-2H-1,4-benzothiazine
CID 21873687
3,4,6,7-tetrahydro-2H-1,4-benzothiazine
CID 57902842
N,N-dimethyl-7-methylidene-4a,9a,10,10a-tetrahydrophenothiazin-3-amine
CID 118074636
5a,9a,10,10a-tetrahydro-1H-phenothiazine
CID 122447896
4-Thiomorpholin-4-ylcyclohexa-2,4-dien-1-amine
CID 126490185
7-methyl-8,9,11,11a-tetrahydro-3H-cyclohepta[b][1,4]benzothiazine
CID 129167141
3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine
CID 139448436
4a,10,11,11a-Tetrahydrocyclohepta[b][1,4]benzothiazine
CID 143013737
3,5a,9a,10-tetrahydro-2H-phenothiazine
CID 147744820
2,3-bis(ethenyl)-4a,8a-dihydro-4H-1,4-benzothiazine
CID 154624208
4a,8-Dimethyl-4,5a,9a,10-tetrahydrophenothiazine
CID 163438039
3-(1,2-Dihydropyridin-6-yl)thiomorpholine
CID 173113888

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).