2-chloro-2,5-dihydrothiophene 1,1-dioxide

C4H5ClO2S — CID 5249298

IUPAC2-chloro-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=CC1Cl
InChIInChI=1S/C4H5ClO2S/c5-4-2-1-3-8(4,6)7/h1-2,4H,3H2
InChIKeyTXIRINMVYKTXMC-UHFFFAOYSA-N
MW152.60 g/mol
LogP0.54
Rot. Bonds

About 2-chloro-2,5-dihydrothiophene 1,1-dioxide

2-chloro-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 5249298) has the molecular formula C4H5ClO2S and a molecular weight of 152.60 g/mol. Its IUPAC name is 2-chloro-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-chloro-2,5-dihydrothiophene 1,1-dioxide
PubChem CID5249298
Molecular FormulaC4H5ClO2S
Molecular Weight152.60 g/mol
Exact Mass151.97
IUPAC Name2-chloro-2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=CC1Cl
InChIInChI=1S/C4H5ClO2S/c5-4-2-1-3-8(4,6)7/h1-2,4H,3H2
InChIKeyTXIRINMVYKTXMC-UHFFFAOYSA-N
XLogP0.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.60
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-chloro-2,5-dihydrothiophene 1,1-dioxide (CID 5249298) is 2-chloro-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-chloro-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-chloro-2,5-dihydrothiophene 1,1-dioxide is O=S1(=O)CC=CC1Cl.
What is the InChIKey of 2-chloro-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is TXIRINMVYKTXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClO2S/c5-4-2-1-3-8(4,6)7/h1-2,4H,3H2.
What are the key properties of 2-chloro-2,5-dihydrothiophene 1,1-dioxide?
2-chloro-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 152.60 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 5249298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).