2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol

C15H16Cl2INOS — CID 83232038

IUPAC2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol
SMILESCC(C)C(CS)COc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C15H16Cl2INOS/c1-8(2)9(7-21)6-20-15-12(18)5-11(16)10-3-4-13(17)19-14(10)15/h3-5,8-9,21H,6-7H2,1-2H3
InChIKeyJRWAEMYPWLYJNW-UHFFFAOYSA-N
MW456.18 g/mol
LogP5.73
Rot. Bonds5

About 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol

2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol (PubChem CID 83232038) has the molecular formula C15H16Cl2INOS and a molecular weight of 456.18 g/mol. Its IUPAC name is 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol.

Molecular Properties

Compound Name2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol
PubChem CID83232038
Molecular FormulaC15H16Cl2INOS
Molecular Weight456.18 g/mol
Exact Mass454.94
IUPAC Name2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol
SMILESCC(C)C(CS)COc1c(I)cc(Cl)c2ccc(Cl)nc12
InChIInChI=1S/C15H16Cl2INOS/c1-8(2)9(7-21)6-20-15-12(18)5-11(16)10-3-4-13(17)19-14(10)15/h3-5,8-9,21H,6-7H2,1-2H3
InChIKeyJRWAEMYPWLYJNW-UHFFFAOYSA-N
XLogP5.73
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.18
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol?
The IUPAC name of 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol (CID 83232038) is 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol.
What is the SMILES notation for 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol?
The canonical SMILES for 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol is CC(C)C(CS)COc1c(I)cc(Cl)c2ccc(Cl)nc12.
What is the InChIKey of 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol?
The InChIKey is JRWAEMYPWLYJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2INOS/c1-8(2)9(7-21)6-20-15-12(18)5-11(16)10-3-4-13(17)19-14(10)15/h3-5,8-9,21H,6-7H2,1-2H3.
What are the key properties of 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol?
2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol has a molecular weight of 456.18 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-7-iodoquinolin-8-yl)oxymethyl]-3-methylbutane-1-thiol is sourced from PubChem (CID 83232038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).