4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol

C12H10ClNOS — CID 79040887

IUPAC4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol
SMILESOc1ccc(SCc2cccc(Cl)n2)cc1
InChIInChI=1S/C12H10ClNOS/c13-12-3-1-2-9(14-12)8-16-11-6-4-10(15)5-7-11/h1-7,15H,8H2
InChIKeyYIGMFPATYIKMLM-UHFFFAOYSA-N
MW251.74 g/mol
LogP3.73
Rot. Bonds3

About 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol

4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol (PubChem CID 79040887) has the molecular formula C12H10ClNOS and a molecular weight of 251.74 g/mol. Its IUPAC name is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol
PubChem CID79040887
Molecular FormulaC12H10ClNOS
Molecular Weight251.74 g/mol
Exact Mass251.02
IUPAC Name4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol
SMILESOc1ccc(SCc2cccc(Cl)n2)cc1
InChIInChI=1S/C12H10ClNOS/c13-12-3-1-2-9(14-12)8-16-11-6-4-10(15)5-7-11/h1-7,15H,8H2
InChIKeyYIGMFPATYIKMLM-UHFFFAOYSA-N
XLogP3.73
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 53.73
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-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol?
The IUPAC name of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol (CID 79040887) is 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol is Oc1ccc(SCc2cccc(Cl)n2)cc1.
What is the InChIKey of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol?
The InChIKey is YIGMFPATYIKMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNOS/c13-12-3-1-2-9(14-12)8-16-11-6-4-10(15)5-7-11/h1-7,15H,8H2.
What are the key properties of 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol?
4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol has a molecular weight of 251.74 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-2-pyridinyl)methylsulfanyl]phenol is sourced from PubChem (CID 79040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).