2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride

C8H14ClNO2S — CID 67741673

IUPAC2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride
SMILESC=CC1[N+](C)(C)C(C=C)S1(=O)=O.[Cl-]
InChIInChI=1S/C8H14NO2S.ClH/c1-5-7-9(3,4)8(6-2)12(7,10)11;/h5-8H,1-2H2,3-4H3;1H/q+1;/p-1
InChIKeyJUKJJTCGSGKQFH-UHFFFAOYSA-M
MW223.72 g/mol
LogP-2.48
Rot. Bonds2

About 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride

2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride (PubChem CID 67741673) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride.

Molecular Properties

Compound Name2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride
PubChem CID67741673
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC Name2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride
SMILESC=CC1[N+](C)(C)C(C=C)S1(=O)=O.[Cl-]
InChIInChI=1S/C8H14NO2S.ClH/c1-5-7-9(3,4)8(6-2)12(7,10)11;/h5-8H,1-2H2,3-4H3;1H/q+1;/p-1
InChIKeyJUKJJTCGSGKQFH-UHFFFAOYSA-M
XLogP-2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride?
The IUPAC name of 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride (CID 67741673) is 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride.
What is the SMILES notation for 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride?
The canonical SMILES for 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride is C=CC1[N+](C)(C)C(C=C)S1(=O)=O.[Cl-].
What is the InChIKey of 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride?
The InChIKey is JUKJJTCGSGKQFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14NO2S.ClH/c1-5-7-9(3,4)8(6-2)12(7,10)11;/h5-8H,1-2H2,3-4H3;1H/q+1;/p-1.
What are the key properties of 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride?
2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride has a molecular weight of 223.72 g/mol, XLogP of -2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(ethenyl)-3,3-dimethyl-1,3-thiazetidin-3-ium 1,1-dioxide chloride is sourced from PubChem (CID 67741673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).