3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine

C12H15NS — CID 123596625

IUPAC3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine
SMILESC1=CC2NCC3CC=CC3SC2C=C1
InChIInChI=1S/C12H15NS/c1-2-6-12-10(5-1)13-8-9-4-3-7-11(9)14-12/h1-3,5-7,9-13H,4,8H2
InChIKeyHTHRUDMGLCCVJX-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.13
Rot. Bonds

About 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine

3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine (PubChem CID 123596625) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine.

Molecular Properties

Compound Name3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine
PubChem CID123596625
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine
SMILESC1=CC2NCC3CC=CC3SC2C=C1
InChIInChI=1S/C12H15NS/c1-2-6-12-10(5-1)13-8-9-4-3-7-11(9)14-12/h1-3,5-7,9-13H,4,8H2
InChIKeyHTHRUDMGLCCVJX-UHFFFAOYSA-N
XLogP2.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.13
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 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine?
The IUPAC name of 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine (CID 123596625) is 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine.
What is the SMILES notation for 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine?
The canonical SMILES for 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine is C1=CC2NCC3CC=CC3SC2C=C1.
What is the InChIKey of 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine?
The InChIKey is HTHRUDMGLCCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-6-12-10(5-1)13-8-9-4-3-7-11(9)14-12/h1-3,5-7,9-13H,4,8H2.
What are the key properties of 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine?
3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine has a molecular weight of 205.33 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,5a,9a,10a-hexahydro-3H-cyclopenta[b][1,5]benzothiazepine is sourced from PubChem (CID 123596625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).