3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine

C11H13NS — CID 69060059

IUPAC3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine
SMILESC1=CC2SCC3C=CCN3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-6-11-10(5-1)12-7-3-4-9(12)8-13-11/h1-6,9-11H,7-8H2
InChIKeyDWQOJNYSIDVWCK-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.84
Rot. Bonds

About 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine

3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine (PubChem CID 69060059) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine
PubChem CID69060059
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine
SMILESC1=CC2SCC3C=CCN3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-6-11-10(5-1)12-7-3-4-9(12)8-13-11/h1-6,9-11H,7-8H2
InChIKeyDWQOJNYSIDVWCK-UHFFFAOYSA-N
XLogP1.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
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 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine?
The IUPAC name of 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine (CID 69060059) is 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine is C1=CC2SCC3C=CCN3C2C=C1.
What is the InChIKey of 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine?
The InChIKey is DWQOJNYSIDVWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-6-11-10(5-1)12-7-3-4-9(12)8-13-11/h1-6,9-11H,7-8H2.
What are the key properties of 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine?
3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine has a molecular weight of 191.30 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5a,9a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 69060059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).