2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol

C13H10ClFOS — CID 112549857

IUPAC2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol
SMILESOc1ccccc1SCc1cccc(F)c1Cl
InChIInChI=1S/C13H10ClFOS/c14-13-9(4-3-5-10(13)15)8-17-12-7-2-1-6-11(12)16/h1-7,16H,8H2
InChIKeyACRKENGRTXALLR-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.48
Rot. Bonds3

About 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol

2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol (PubChem CID 112549857) has the molecular formula C13H10ClFOS and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol
PubChem CID112549857
Molecular FormulaC13H10ClFOS
Molecular Weight268.74 g/mol
Exact Mass268.01
IUPAC Name2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol
SMILESOc1ccccc1SCc1cccc(F)c1Cl
InChIInChI=1S/C13H10ClFOS/c14-13-9(4-3-5-10(13)15)8-17-12-7-2-1-6-11(12)16/h1-7,16H,8H2
InChIKeyACRKENGRTXALLR-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol (CID 112549857) is 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol is Oc1ccccc1SCc1cccc(F)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol?
The InChIKey is ACRKENGRTXALLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFOS/c14-13-9(4-3-5-10(13)15)8-17-12-7-2-1-6-11(12)16/h1-7,16H,8H2.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol?
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol has a molecular weight of 268.74 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methylsulfanyl]phenol is sourced from PubChem (CID 112549857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).