6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid

C10H9Cl2NOS — CID 173166096

IUPAC6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid
SMILESO=C(S)C1CCc2cc(Cl)cc(Cl)c2N1
InChIInChI=1S/C10H9Cl2NOS/c11-6-3-5-1-2-8(10(14)15)13-9(5)7(12)4-6/h3-4,8,13H,1-2H2,(H,14,15)
InChIKeyQUPHTIYYJMKWHE-UHFFFAOYSA-N
MW262.16 g/mol
LogP3.18
Rot. Bonds1

About 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid

6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid (PubChem CID 173166096) has the molecular formula C10H9Cl2NOS and a molecular weight of 262.16 g/mol. Its IUPAC name is 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid.

Molecular Properties

Compound Name6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid
PubChem CID173166096
Molecular FormulaC10H9Cl2NOS
Molecular Weight262.16 g/mol
Exact Mass260.98
IUPAC Name6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid
SMILESO=C(S)C1CCc2cc(Cl)cc(Cl)c2N1
InChIInChI=1S/C10H9Cl2NOS/c11-6-3-5-1-2-8(10(14)15)13-9(5)7(12)4-6/h3-4,8,13H,1-2H2,(H,14,15)
InChIKeyQUPHTIYYJMKWHE-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid?
The IUPAC name of 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid (CID 173166096) is 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid.
What is the SMILES notation for 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid?
The canonical SMILES for 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid is O=C(S)C1CCc2cc(Cl)cc(Cl)c2N1.
What is the InChIKey of 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid?
The InChIKey is QUPHTIYYJMKWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NOS/c11-6-3-5-1-2-8(10(14)15)13-9(5)7(12)4-6/h3-4,8,13H,1-2H2,(H,14,15).
What are the key properties of 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid?
6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid has a molecular weight of 262.16 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-1,2,3,4-tetrahydroquinoline-2-carbothioic S-acid is sourced from PubChem (CID 173166096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).