2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate

C9H14Cl2OS — CID 134874181

IUPAC2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate
SMILESCC[S+](CC=C(C)C)C([O-])=C(Cl)Cl
InChIInChI=1S/C9H14Cl2OS/c1-4-13(6-5-7(2)3)9(12)8(10)11/h5H,4,6H2,1-3H3
InChIKeyQVSYGHCGQOVPKS-UHFFFAOYSA-N
MW241.18 g/mol
LogP2.56
Rot. Bonds4

About 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate

2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate (PubChem CID 134874181) has the molecular formula C9H14Cl2OS and a molecular weight of 241.18 g/mol. Its IUPAC name is 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate.

Molecular Properties

Compound Name2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate
PubChem CID134874181
Molecular FormulaC9H14Cl2OS
Molecular Weight241.18 g/mol
Exact Mass240.01
IUPAC Name2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate
SMILESCC[S+](CC=C(C)C)C([O-])=C(Cl)Cl
InChIInChI=1S/C9H14Cl2OS/c1-4-13(6-5-7(2)3)9(12)8(10)11/h5H,4,6H2,1-3H3
InChIKeyQVSYGHCGQOVPKS-UHFFFAOYSA-N
XLogP2.56
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate?
The IUPAC name of 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate (CID 134874181) is 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate.
What is the SMILES notation for 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate?
The canonical SMILES for 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate is CC[S+](CC=C(C)C)C([O-])=C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate?
The InChIKey is QVSYGHCGQOVPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2OS/c1-4-13(6-5-7(2)3)9(12)8(10)11/h5H,4,6H2,1-3H3.
What are the key properties of 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate?
2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate has a molecular weight of 241.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[ethyl(3-methylbut-2-enyl)sulfonio]ethenolate is sourced from PubChem (CID 134874181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).