2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol

C13H10Cl3NOS — CID 88720990

IUPAC2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol
SMILESCc1ccc(Oc2cc(Cl)c(C)c(S)c2Cl)c(Cl)n1
InChIInChI=1S/C13H10Cl3NOS/c1-6-3-4-9(13(16)17-6)18-10-5-8(14)7(2)12(19)11(10)15/h3-5,19H,1-2H3
InChIKeySEIRBPPZFPKDEC-UHFFFAOYSA-N
MW334.66 g/mol
LogP5.74
Rot. Bonds2

About 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol

2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol (PubChem CID 88720990) has the molecular formula C13H10Cl3NOS and a molecular weight of 334.66 g/mol. Its IUPAC name is 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol.

Molecular Properties

Compound Name2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol
PubChem CID88720990
Molecular FormulaC13H10Cl3NOS
Molecular Weight334.66 g/mol
Exact Mass332.95
IUPAC Name2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol
SMILESCc1ccc(Oc2cc(Cl)c(C)c(S)c2Cl)c(Cl)n1
InChIInChI=1S/C13H10Cl3NOS/c1-6-3-4-9(13(16)17-6)18-10-5-8(14)7(2)12(19)11(10)15/h3-5,19H,1-2H3
InChIKeySEIRBPPZFPKDEC-UHFFFAOYSA-N
XLogP5.74
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.66
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol?
The IUPAC name of 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol (CID 88720990) is 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol.
What is the SMILES notation for 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol?
The canonical SMILES for 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol is Cc1ccc(Oc2cc(Cl)c(C)c(S)c2Cl)c(Cl)n1.
What is the InChIKey of 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol?
The InChIKey is SEIRBPPZFPKDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NOS/c1-6-3-4-9(13(16)17-6)18-10-5-8(14)7(2)12(19)11(10)15/h3-5,19H,1-2H3.
What are the key properties of 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol?
2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol has a molecular weight of 334.66 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[(2-chloro-6-methyl-3-pyridinyl)oxy]-6-methylbenzenethiol is sourced from PubChem (CID 88720990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).