4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole

C8H11NS — CID 90244269

IUPAC4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole
SMILESc1cc2c([nH]1)CCCSC2
InChIInChI=1S/C8H11NS/c1-2-8-7(3-4-9-8)6-10-5-1/h3-4,9H,1-2,5-6H2
InChIKeyJVZVPVVLAOPYKV-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.19
Rot. Bonds

About 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole

4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole (PubChem CID 90244269) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole.

Molecular Properties

Compound Name4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole
PubChem CID90244269
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole
SMILESc1cc2c([nH]1)CCCSC2
InChIInChI=1S/C8H11NS/c1-2-8-7(3-4-9-8)6-10-5-1/h3-4,9H,1-2,5-6H2
InChIKeyJVZVPVVLAOPYKV-UHFFFAOYSA-N
XLogP2.19
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole?
The IUPAC name of 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole (CID 90244269) is 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole.
What is the SMILES notation for 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole?
The canonical SMILES for 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole is c1cc2c([nH]1)CCCSC2.
What is the InChIKey of 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole?
The InChIKey is JVZVPVVLAOPYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-2-8-7(3-4-9-8)6-10-5-1/h3-4,9H,1-2,5-6H2.
What are the key properties of 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole?
4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole has a molecular weight of 153.25 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8-tetrahydro-1H-thiepino[4,3-b]pyrrole is sourced from PubChem (CID 90244269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).