3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole

C6H9NS — CID 90127785

IUPAC3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole
SMILESC1NCC2=C1CSC2
InChIInChI=1S/C6H9NS/c1-5-3-8-4-6(5)2-7-1/h7H,1-4H2
InChIKeyKSFQWFIJHZHIPZ-UHFFFAOYSA-N
MW127.21 g/mol
LogP0.63
Rot. Bonds

About 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole

3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole (PubChem CID 90127785) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole.

Molecular Properties

Compound Name3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole
PubChem CID90127785
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole
SMILESC1NCC2=C1CSC2
InChIInChI=1S/C6H9NS/c1-5-3-8-4-6(5)2-7-1/h7H,1-4H2
InChIKeyKSFQWFIJHZHIPZ-UHFFFAOYSA-N
XLogP0.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-Tetrahydro-1H-thieno[3,4-c]pyrrole 2,2-dioxide
CID 15686553
3-Methylidene-1,5-thiazocane
CID 22946746
5-Methyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole
CID 90127868

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole?
The IUPAC name of 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole (CID 90127785) is 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole.
What is the SMILES notation for 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole?
The canonical SMILES for 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole is C1NCC2=C1CSC2.
What is the InChIKey of 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole?
The InChIKey is KSFQWFIJHZHIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-5-3-8-4-6(5)2-7-1/h7H,1-4H2.
What are the key properties of 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole?
3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole has a molecular weight of 127.21 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole is sourced from PubChem (CID 90127785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).