3,5a,9a,10-tetrahydro-2H-phenothiazine

C12H13NS — CID 147744820

IUPAC3,5a,9a,10-tetrahydro-2H-phenothiazine
SMILESC1=CC2NC3=CCCC=C3SC2C=C1
InChIInChI=1S/C12H13NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5-9,11,13H,2,4H2
InChIKeyHBBCRBJQHYMKCM-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.75
Rot. Bonds

About 3,5a,9a,10-tetrahydro-2H-phenothiazine

3,5a,9a,10-tetrahydro-2H-phenothiazine (PubChem CID 147744820) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 3,5a,9a,10-tetrahydro-2H-phenothiazine.

Molecular Properties

Compound Name3,5a,9a,10-tetrahydro-2H-phenothiazine
PubChem CID147744820
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name3,5a,9a,10-tetrahydro-2H-phenothiazine
SMILESC1=CC2NC3=CCCC=C3SC2C=C1
InChIInChI=1S/C12H13NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5-9,11,13H,2,4H2
InChIKeyHBBCRBJQHYMKCM-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 21873687
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5,6,7,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine
CID 66658462
3,3-Dimethyl-2,4,4a,5-tetrahydro-1,4-benzothiazine
CID 66765765
2,3,4,4a,5a,6-hexahydro-1H-thiochromeno[3,2-b]pyridine
CID 67133605
4a,5-dihydro-1H-thiopyrano[4,3-c]isoquinoline
CID 87327246
3,4,4a,5-tetrahydro-1H-thiopyrano[4,3-c]isoquinoline
CID 87328920
(1E)-1-[(2E)-2-prop-2-enylidenethiomorpholin-3-ylidene]propan-2-amine
CID 88266701
N,N-dimethyl-7-methylidene-4a,9a,10,10a-tetrahydrophenothiazin-3-amine
CID 118074636
5a,9a,10,10a-tetrahydro-1H-phenothiazine
CID 122447896
2,5,5a,9a-Tetrahydro-1,5-benzothiazepine
CID 123707084
N-methyl-4-thiomorpholin-4-ylcyclohexa-2,4-dien-1-amine
CID 123728684

Frequently Asked Questions

What is the IUPAC name of 3,5a,9a,10-tetrahydro-2H-phenothiazine?
The IUPAC name of 3,5a,9a,10-tetrahydro-2H-phenothiazine (CID 147744820) is 3,5a,9a,10-tetrahydro-2H-phenothiazine.
What is the SMILES notation for 3,5a,9a,10-tetrahydro-2H-phenothiazine?
The canonical SMILES for 3,5a,9a,10-tetrahydro-2H-phenothiazine is C1=CC2NC3=CCCC=C3SC2C=C1.
What is the InChIKey of 3,5a,9a,10-tetrahydro-2H-phenothiazine?
The InChIKey is HBBCRBJQHYMKCM-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/h1,3,5-9,11,13H,2,4H2.
What are the key properties of 3,5a,9a,10-tetrahydro-2H-phenothiazine?
3,5a,9a,10-tetrahydro-2H-phenothiazine has a molecular weight of 203.31 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5a,9a,10-tetrahydro-2H-phenothiazine is sourced from PubChem (CID 147744820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).