2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol

C13H10ClFOS — CID 146171855

IUPAC2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol
SMILESFc1ccc(COc2ccccc2S)c(Cl)c1
InChIInChI=1S/C13H10ClFOS/c14-11-7-10(15)6-5-9(11)8-16-12-3-1-2-4-13(12)17/h1-7,17H,8H2
InChIKeyCRJHCWFKDDLARU-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.35
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol

2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol (PubChem CID 146171855) has the molecular formula C13H10ClFOS and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol
PubChem CID146171855
Molecular FormulaC13H10ClFOS
Molecular Weight268.74 g/mol
Exact Mass268.01
IUPAC Name2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol
SMILESFc1ccc(COc2ccccc2S)c(Cl)c1
InChIInChI=1S/C13H10ClFOS/c14-11-7-10(15)6-5-9(11)8-16-12-3-1-2-4-13(12)17/h1-7,17H,8H2
InChIKeyCRJHCWFKDDLARU-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol (CID 146171855) is 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol is Fc1ccc(COc2ccccc2S)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol?
The InChIKey is CRJHCWFKDDLARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFOS/c14-11-7-10(15)6-5-9(11)8-16-12-3-1-2-4-13(12)17/h1-7,17H,8H2.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol?
2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol has a molecular weight of 268.74 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methoxy]benzenethiol is sourced from PubChem (CID 146171855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).