3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol

C13H10ClFOS — CID 146183977

IUPAC3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol
SMILESFc1ccc(COc2cccc(S)c2)cc1Cl
InChIInChI=1S/C13H10ClFOS/c14-12-6-9(4-5-13(12)15)8-16-10-2-1-3-11(17)7-10/h1-7,17H,8H2
InChIKeyNPXIORZDFSSFTN-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.35
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol

3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol (PubChem CID 146183977) has the molecular formula C13H10ClFOS and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol
PubChem CID146183977
Molecular FormulaC13H10ClFOS
Molecular Weight268.74 g/mol
Exact Mass268.01
IUPAC Name3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol
SMILESFc1ccc(COc2cccc(S)c2)cc1Cl
InChIInChI=1S/C13H10ClFOS/c14-12-6-9(4-5-13(12)15)8-16-10-2-1-3-11(17)7-10/h1-7,17H,8H2
InChIKeyNPXIORZDFSSFTN-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 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol (CID 146183977) is 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol is Fc1ccc(COc2cccc(S)c2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol?
The InChIKey is NPXIORZDFSSFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFOS/c14-12-6-9(4-5-13(12)15)8-16-10-2-1-3-11(17)7-10/h1-7,17H,8H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol?
3-[(3-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 3-[(3-chloro-4-fluorophenyl)methoxy]benzenethiol is sourced from PubChem (CID 146183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).