Bithifen

C12H7Cl4O2S2 — CID 6453501

IUPAC—
SMILESOc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O.[SH]
InChIInChI=1S/C12H6Cl4O2S.HS/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18;/h1-4,17-18H;1H
InChIKeyUAULZKIRDNZQHF-UHFFFAOYSA-N
MW389.13 g/mol
LogP6.24
Rot. Bonds2

About Bithifen

Bithifen (PubChem CID 6453501) has the molecular formula C12H7Cl4O2S2 and a molecular weight of 389.13 g/mol.

Molecular Properties

Compound NameBithifen
PubChem CID6453501
Molecular FormulaC12H7Cl4O2S2
Molecular Weight389.13 g/mol
Exact Mass386.86
IUPAC Name—
SMILESOc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O.[SH]
InChIInChI=1S/C12H6Cl4O2S.HS/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18;/h1-4,17-18H;1H
InChIKeyUAULZKIRDNZQHF-UHFFFAOYSA-N
XLogP6.24
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.13
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 Bithifen?
The IUPAC name of Bithifen (CID 6453501) is not available.
What is the SMILES notation for Bithifen?
The canonical SMILES for Bithifen is Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O.[SH].
What is the InChIKey of Bithifen?
The InChIKey is UAULZKIRDNZQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4O2S.HS/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18;/h1-4,17-18H;1H.
What are the key properties of Bithifen?
Bithifen has a molecular weight of 389.13 g/mol, XLogP of 6.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Bithifen is sourced from PubChem (CID 6453501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).