3,5-difluoro-4-methoxybenzenethiol

C7H6F2OS — CID 50998081

IUPAC3,5-difluoro-4-methoxybenzenethiol
SMILESCOc1c(F)cc(S)cc1F
InChIInChI=1S/C7H6F2OS/c1-10-7-5(8)2-4(11)3-6(7)9/h2-3,11H,1H3
InChIKeyBKKFXQYKOYCSKU-UHFFFAOYSA-N
MW176.19 g/mol
LogP2.26
Rot. Bonds1

About 3,5-difluoro-4-methoxybenzenethiol

3,5-difluoro-4-methoxybenzenethiol (PubChem CID 50998081) has the molecular formula C7H6F2OS and a molecular weight of 176.19 g/mol. Its IUPAC name is 3,5-difluoro-4-methoxybenzenethiol.

Molecular Properties

Compound Name3,5-difluoro-4-methoxybenzenethiol
PubChem CID50998081
Molecular FormulaC7H6F2OS
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name3,5-difluoro-4-methoxybenzenethiol
SMILESCOc1c(F)cc(S)cc1F
InChIInChI=1S/C7H6F2OS/c1-10-7-5(8)2-4(11)3-6(7)9/h2-3,11H,1H3
InChIKeyBKKFXQYKOYCSKU-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 52.26
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 3,5-difluoro-4-methoxybenzenethiol?
The IUPAC name of 3,5-difluoro-4-methoxybenzenethiol (CID 50998081) is 3,5-difluoro-4-methoxybenzenethiol.
What is the SMILES notation for 3,5-difluoro-4-methoxybenzenethiol?
The canonical SMILES for 3,5-difluoro-4-methoxybenzenethiol is COc1c(F)cc(S)cc1F.
What is the InChIKey of 3,5-difluoro-4-methoxybenzenethiol?
The InChIKey is BKKFXQYKOYCSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2OS/c1-10-7-5(8)2-4(11)3-6(7)9/h2-3,11H,1H3.
What are the key properties of 3,5-difluoro-4-methoxybenzenethiol?
3,5-difluoro-4-methoxybenzenethiol has a molecular weight of 176.19 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-methoxybenzenethiol is sourced from PubChem (CID 50998081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).