3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione

C7H9NS2 — CID 142135788

IUPAC3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione
SMILESS=C1C=C2SCCC2CN1
InChIInChI=1S/C7H9NS2/c9-7-3-6-5(4-8-7)1-2-10-6/h3,5H,1-2,4H2,(H,8,9)
InChIKeyDPNOXODCVHWZPK-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.55
Rot. Bonds

About 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione

3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione (PubChem CID 142135788) has the molecular formula C7H9NS2 and a molecular weight of 171.29 g/mol. Its IUPAC name is 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione.

Molecular Properties

Compound Name3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione
PubChem CID142135788
Molecular FormulaC7H9NS2
Molecular Weight171.29 g/mol
Exact Mass171.02
IUPAC Name3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione
SMILESS=C1C=C2SCCC2CN1
InChIInChI=1S/C7H9NS2/c9-7-3-6-5(4-8-7)1-2-10-6/h3,5H,1-2,4H2,(H,8,9)
InChIKeyDPNOXODCVHWZPK-UHFFFAOYSA-N
XLogP1.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione?
The IUPAC name of 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione (CID 142135788) is 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione.
What is the SMILES notation for 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione?
The canonical SMILES for 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione is S=C1C=C2SCCC2CN1.
What is the InChIKey of 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione?
The InChIKey is DPNOXODCVHWZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS2/c9-7-3-6-5(4-8-7)1-2-10-6/h3,5H,1-2,4H2,(H,8,9).
What are the key properties of 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione?
3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione has a molecular weight of 171.29 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5-tetrahydro-2H-thieno[3,2-c]pyridine-6-thione is sourced from PubChem (CID 142135788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).