2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol

C13H11Cl2NOS — CID 143396088

IUPAC2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol
SMILES[H]/N=C(\C)c1csc(C2=CC=C(Cl)C(Cl)C=C2)c1O
InChIInChI=1S/C13H11Cl2NOS/c1-7(16)9-6-18-13(12(9)17)8-2-4-10(14)11(15)5-3-8/h2-6,10,16-17H,1H3/b16-7+
InChIKeyZJCFATZRZFWLGO-FRKPEAEDSA-N
MW300.21 g/mol
LogP4.52
Rot. Bonds2

About 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol

2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol (PubChem CID 143396088) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol.

Molecular Properties

Compound Name2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol
PubChem CID143396088
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol
SMILES[H]/N=C(\C)c1csc(C2=CC=C(Cl)C(Cl)C=C2)c1O
InChIInChI=1S/C13H11Cl2NOS/c1-7(16)9-6-18-13(12(9)17)8-2-4-10(14)11(15)5-3-8/h2-6,10,16-17H,1H3/b16-7+
InChIKeyZJCFATZRZFWLGO-FRKPEAEDSA-N
XLogP4.52
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol?
The IUPAC name of 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol (CID 143396088) is 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol.
What is the SMILES notation for 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol?
The canonical SMILES for 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol is [H]/N=C(\C)c1csc(C2=CC=C(Cl)C(Cl)C=C2)c1O.
What is the InChIKey of 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol?
The InChIKey is ZJCFATZRZFWLGO-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c1-7(16)9-6-18-13(12(9)17)8-2-4-10(14)11(15)5-3-8/h2-6,10,16-17H,1H3/b16-7+.
What are the key properties of 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol?
2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol has a molecular weight of 300.21 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichlorocyclohepta-1,3,6-trien-1-yl)-4-ethanimidoylthiophen-3-ol is sourced from PubChem (CID 143396088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).