4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol

C10H5Cl3O2S — CID 53361307

IUPAC4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2sc(Cl)c(Cl)c2Cl)cc1O
InChIInChI=1S/C10H5Cl3O2S/c11-7-8(12)10(13)16-9(7)4-1-2-5(14)6(15)3-4/h1-3,14-15H
InChIKeyLZASNRNSTBHXRQ-UHFFFAOYSA-N
MW295.57 g/mol
LogP4.79
Rot. Bonds1

About 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol

4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol (PubChem CID 53361307) has the molecular formula C10H5Cl3O2S and a molecular weight of 295.57 g/mol. Its IUPAC name is 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol
PubChem CID53361307
Molecular FormulaC10H5Cl3O2S
Molecular Weight295.57 g/mol
Exact Mass293.91
IUPAC Name4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol
SMILESOc1ccc(-c2sc(Cl)c(Cl)c2Cl)cc1O
InChIInChI=1S/C10H5Cl3O2S/c11-7-8(12)10(13)16-9(7)4-1-2-5(14)6(15)3-4/h1-3,14-15H
InChIKeyLZASNRNSTBHXRQ-UHFFFAOYSA-N
XLogP4.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 24875311
CID 24875311
CID 25130841
CID 25130841
CID 25131492
CID 25131492
CID 25131839
CID 25131839
CID 25130844
CID 25130844
CID 25131837
CID 25131837
CID 25131840
CID 25131840
CID 53361308
CID 53361308
CID 25130840
CID 25130840
CID 25131838
CID 25131838
CID 901473
CID 901473
CID 83131288
CID 83131288

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol (CID 53361307) is 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol is Oc1ccc(-c2sc(Cl)c(Cl)c2Cl)cc1O.
What is the InChIKey of 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol?
The InChIKey is LZASNRNSTBHXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl3O2S/c11-7-8(12)10(13)16-9(7)4-1-2-5(14)6(15)3-4/h1-3,14-15H.
What are the key properties of 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol?
4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol has a molecular weight of 295.57 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trichlorothiophen-2-yl)benzene-1,2-diol is sourced from PubChem (CID 53361307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).