2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol

C12H8Cl2F2S2 — CID 159710411

IUPAC2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol
SMILESFc1cccc(F)c1S.Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C6H4Cl2S.C6H4F2S/c7-4-1-2-6(9)5(8)3-4;7-4-2-1-3-5(8)6(4)9/h2*1-3,9H
InChIKeyMYTLKXHHONWZSV-UHFFFAOYSA-N
MW325.23 g/mol
LogP5.54
Rot. Bonds

About 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol

2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol (PubChem CID 159710411) has the molecular formula C12H8Cl2F2S2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol.

Molecular Properties

Compound Name2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol
PubChem CID159710411
Molecular FormulaC12H8Cl2F2S2
Molecular Weight325.23 g/mol
Exact Mass323.94
IUPAC Name2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol
SMILESFc1cccc(F)c1S.Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C6H4Cl2S.C6H4F2S/c7-4-1-2-6(9)5(8)3-4;7-4-2-1-3-5(8)6(4)9/h2*1-3,9H
InChIKeyMYTLKXHHONWZSV-UHFFFAOYSA-N
XLogP5.54
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.23
LogP ≤ 55.54
H-Bond Donors ≤ 52
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 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol?
The IUPAC name of 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol (CID 159710411) is 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol.
What is the SMILES notation for 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol?
The canonical SMILES for 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol is Fc1cccc(F)c1S.Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol?
The InChIKey is MYTLKXHHONWZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2S.C6H4F2S/c7-4-1-2-6(9)5(8)3-4;7-4-2-1-3-5(8)6(4)9/h2*1-3,9H.
What are the key properties of 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol?
2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol has a molecular weight of 325.23 g/mol, XLogP of 5.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobenzenethiol;2,6-difluorobenzenethiol is sourced from PubChem (CID 159710411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).