7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol

C9H10INS — CID 130951463

IUPAC7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol
SMILESSC1CCNc2cc(I)ccc21
InChIInChI=1S/C9H10INS/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,9,11-12H,3-4H2
InChIKeyNUQZQHHUVJEEPH-UHFFFAOYSA-N
MW291.16 g/mol
LogP3.08
Rot. Bonds

About 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol

7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol (PubChem CID 130951463) has the molecular formula C9H10INS and a molecular weight of 291.16 g/mol. Its IUPAC name is 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol.

Molecular Properties

Compound Name7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol
PubChem CID130951463
Molecular FormulaC9H10INS
Molecular Weight291.16 g/mol
Exact Mass290.96
IUPAC Name7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol
SMILESSC1CCNc2cc(I)ccc21
InChIInChI=1S/C9H10INS/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,9,11-12H,3-4H2
InChIKeyNUQZQHHUVJEEPH-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol?
The IUPAC name of 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol (CID 130951463) is 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol.
What is the SMILES notation for 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol?
The canonical SMILES for 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol is SC1CCNc2cc(I)ccc21.
What is the InChIKey of 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol?
The InChIKey is NUQZQHHUVJEEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INS/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,9,11-12H,3-4H2.
What are the key properties of 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol?
7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol has a molecular weight of 291.16 g/mol, XLogP of 3.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1,2,3,4-tetrahydroquinoline-4-thiol is sourced from PubChem (CID 130951463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).