4,5-dichlorothiophene-2-carboxylate;octylazanium

C13H21Cl2NO2S — CID 110190536

IUPAC4,5-dichlorothiophene-2-carboxylate;octylazanium
SMILESCCCCCCCC[NH3+].O=C([O-])c1cc(Cl)c(Cl)s1
InChIInChI=1S/C8H19N.C5H2Cl2O2S/c1-2-3-4-5-6-7-8-9;6-2-1-3(5(8)9)10-4(2)7/h2-9H2,1H3;1H,(H,8,9)
InChIKeyAZDZYGAOXASCNM-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.01
Rot. Bonds7

About 4,5-dichlorothiophene-2-carboxylate;octylazanium

4,5-dichlorothiophene-2-carboxylate;octylazanium (PubChem CID 110190536) has the molecular formula C13H21Cl2NO2S and a molecular weight of 326.29 g/mol. Its IUPAC name is 4,5-dichlorothiophene-2-carboxylate;octylazanium.

Molecular Properties

Compound Name4,5-dichlorothiophene-2-carboxylate;octylazanium
PubChem CID110190536
Molecular FormulaC13H21Cl2NO2S
Molecular Weight326.29 g/mol
Exact Mass325.07
IUPAC Name4,5-dichlorothiophene-2-carboxylate;octylazanium
SMILESCCCCCCCC[NH3+].O=C([O-])c1cc(Cl)c(Cl)s1
InChIInChI=1S/C8H19N.C5H2Cl2O2S/c1-2-3-4-5-6-7-8-9;6-2-1-3(5(8)9)10-4(2)7/h2-9H2,1H3;1H,(H,8,9)
InChIKeyAZDZYGAOXASCNM-UHFFFAOYSA-N
XLogP3.01
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5-dichlorothiophene-2-carboxylate;dodecylazanium
CID 110190547
octylazanium;carbonate
CID 141329834
4,5-dichloro-N-pentylthiophene-2-carboxamide
CID 110190675
4,5-dichlorothiophene-2-carboxylate;tris(2-hydroxyethyl)azanium
CID 110190523
dodecylazanium;2-hydroxyacetate
CID 19892967
nonylazanium;octadecanoate
CID 21217491
dodecylazanium;octadecanoate
CID 21217555
dodecylazanium;2-hydroxypropanoate
CID 53471559
1-(5-bromo-4-chlorothiophen-2-yl)dodecan-1-one
CID 80531500
dodecylazanium;4-hexoxybenzoate
CID 141267494
butylazanium;oxalate
CID 19844195
tris(octadecylazanium);tribromide
CID 141071881

Frequently Asked Questions

What is the IUPAC name of 4,5-dichlorothiophene-2-carboxylate;octylazanium?
The IUPAC name of 4,5-dichlorothiophene-2-carboxylate;octylazanium (CID 110190536) is 4,5-dichlorothiophene-2-carboxylate;octylazanium.
What is the SMILES notation for 4,5-dichlorothiophene-2-carboxylate;octylazanium?
The canonical SMILES for 4,5-dichlorothiophene-2-carboxylate;octylazanium is CCCCCCCC[NH3+].O=C([O-])c1cc(Cl)c(Cl)s1.
What is the InChIKey of 4,5-dichlorothiophene-2-carboxylate;octylazanium?
The InChIKey is AZDZYGAOXASCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C5H2Cl2O2S/c1-2-3-4-5-6-7-8-9;6-2-1-3(5(8)9)10-4(2)7/h2-9H2,1H3;1H,(H,8,9).
What are the key properties of 4,5-dichlorothiophene-2-carboxylate;octylazanium?
4,5-dichlorothiophene-2-carboxylate;octylazanium has a molecular weight of 326.29 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichlorothiophene-2-carboxylate;octylazanium is sourced from PubChem (CID 110190536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).