[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium

C7H7ClNOS+ — CID 88934307

IUPAC[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium
SMILESC[N+](=O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C7H7ClNOS/c1-9(10)3-2-7-4-6(8)5-11-7/h2-5H,1H3/q+1/b3-2+
InChIKeyVQAMNCWCIBIHJO-NSCUHMNNSA-N
MW188.66 g/mol
LogP2.78
Rot. Bonds2

About [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium

[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium (PubChem CID 88934307) has the molecular formula C7H7ClNOS+ and a molecular weight of 188.66 g/mol. Its IUPAC name is [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium
PubChem CID88934307
Molecular FormulaC7H7ClNOS+
Molecular Weight188.66 g/mol
Exact Mass187.99
IUPAC Name[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium
SMILESC[N+](=O)/C=C/c1cc(Cl)cs1
InChIInChI=1S/C7H7ClNOS/c1-9(10)3-2-7-4-6(8)5-11-7/h2-5H,1H3/q+1/b3-2+
InChIKeyVQAMNCWCIBIHJO-NSCUHMNNSA-N
XLogP2.78
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium?
The IUPAC name of [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium (CID 88934307) is [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium.
What is the SMILES notation for [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium?
The canonical SMILES for [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium is C[N+](=O)/C=C/c1cc(Cl)cs1.
What is the InChIKey of [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium?
The InChIKey is VQAMNCWCIBIHJO-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H7ClNOS/c1-9(10)3-2-7-4-6(8)5-11-7/h2-5H,1H3/q+1/b3-2+.
What are the key properties of [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium?
[(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium has a molecular weight of 188.66 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-chlorothiophen-2-yl)ethenyl]-methyl-oxoazanium is sourced from PubChem (CID 88934307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).