(3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine

C11H13NS — CID 125484116

IUPAC(3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine
SMILESc1ccc2c(c1)CN1CCC[C@@H]1S2
InChIInChI=1S/C11H13NS/c1-2-5-10-9(4-1)8-12-7-3-6-11(12)13-10/h1-2,4-5,11H,3,6-8H2/t11-/m0/s1
InChIKeyVEPLRXJUUZNYQK-NSHDSACASA-N
MW191.30 g/mol
LogP2.71
Rot. Bonds

About (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine

(3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine (PubChem CID 125484116) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine.

Molecular Properties

Compound Name(3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine
PubChem CID125484116
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name(3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine
SMILESc1ccc2c(c1)CN1CCC[C@@H]1S2
InChIInChI=1S/C11H13NS/c1-2-5-10-9(4-1)8-12-7-3-6-11(12)13-10/h1-2,4-5,11H,3,6-8H2/t11-/m0/s1
InChIKeyVEPLRXJUUZNYQK-NSHDSACASA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine?
The IUPAC name of (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine (CID 125484116) is (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine.
What is the SMILES notation for (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine?
The canonical SMILES for (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine is c1ccc2c(c1)CN1CCC[C@@H]1S2.
What is the InChIKey of (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine?
The InChIKey is VEPLRXJUUZNYQK-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NS/c1-2-5-10-9(4-1)8-12-7-3-6-11(12)13-10/h1-2,4-5,11H,3,6-8H2/t11-/m0/s1.
What are the key properties of (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine?
(3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine has a molecular weight of 191.30 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2,3,3a,9-tetrahydro-1H-pyrrolo[2,1-b][1,3]benzothiazine is sourced from PubChem (CID 125484116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).