4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol

C12H9Cl2NOS — CID 55127535

IUPAC4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol
SMILESOc1ccc(SCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H9Cl2NOS/c13-10-5-6-12(14)15-11(10)7-17-9-3-1-8(16)2-4-9/h1-6,16H,7H2
InChIKeyAOTXJAMQNNIDBV-UHFFFAOYSA-N
MW286.18 g/mol
LogP4.39
Rot. Bonds3

About 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol

4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol (PubChem CID 55127535) has the molecular formula C12H9Cl2NOS and a molecular weight of 286.18 g/mol. Its IUPAC name is 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol
PubChem CID55127535
Molecular FormulaC12H9Cl2NOS
Molecular Weight286.18 g/mol
Exact Mass284.98
IUPAC Name4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol
SMILESOc1ccc(SCc2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C12H9Cl2NOS/c13-10-5-6-12(14)15-11(10)7-17-9-3-1-8(16)2-4-9/h1-6,16H,7H2
InChIKeyAOTXJAMQNNIDBV-UHFFFAOYSA-N
XLogP4.39
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol?
The IUPAC name of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol (CID 55127535) is 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol is Oc1ccc(SCc2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol?
The InChIKey is AOTXJAMQNNIDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2NOS/c13-10-5-6-12(14)15-11(10)7-17-9-3-1-8(16)2-4-9/h1-6,16H,7H2.
What are the key properties of 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol?
4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol has a molecular weight of 286.18 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]phenol is sourced from PubChem (CID 55127535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).