2,5-dihydrothiophene 1,1-dioxide;hydrochloride

C4H7ClO2S — CID 172798482

IUPAC2,5-dihydrothiophene 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CC=CC1
InChIInChI=1S/C4H6O2S.ClH/c5-7(6)3-1-2-4-7;/h1-2H,3-4H2;1H
InChIKeyQNKHMWJDXKHUNK-UHFFFAOYSA-N
MW154.62 g/mol
LogP0.39
Rot. Bonds

About 2,5-dihydrothiophene 1,1-dioxide;hydrochloride

2,5-dihydrothiophene 1,1-dioxide;hydrochloride (PubChem CID 172798482) has the molecular formula C4H7ClO2S and a molecular weight of 154.62 g/mol. Its IUPAC name is 2,5-dihydrothiophene 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name2,5-dihydrothiophene 1,1-dioxide;hydrochloride
PubChem CID172798482
Molecular FormulaC4H7ClO2S
Molecular Weight154.62 g/mol
Exact Mass153.99
IUPAC Name2,5-dihydrothiophene 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)CC=CC1
InChIInChI=1S/C4H6O2S.ClH/c5-7(6)3-1-2-4-7;/h1-2H,3-4H2;1H
InChIKeyQNKHMWJDXKHUNK-UHFFFAOYSA-N
XLogP0.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.62
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrothiophene 1,1-dioxide;hydrochloride?
The IUPAC name of 2,5-dihydrothiophene 1,1-dioxide;hydrochloride (CID 172798482) is 2,5-dihydrothiophene 1,1-dioxide;hydrochloride.
What is the SMILES notation for 2,5-dihydrothiophene 1,1-dioxide;hydrochloride?
The canonical SMILES for 2,5-dihydrothiophene 1,1-dioxide;hydrochloride is Cl.O=S1(=O)CC=CC1.
What is the InChIKey of 2,5-dihydrothiophene 1,1-dioxide;hydrochloride?
The InChIKey is QNKHMWJDXKHUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S.ClH/c5-7(6)3-1-2-4-7;/h1-2H,3-4H2;1H.
What are the key properties of 2,5-dihydrothiophene 1,1-dioxide;hydrochloride?
2,5-dihydrothiophene 1,1-dioxide;hydrochloride has a molecular weight of 154.62 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydrothiophene 1,1-dioxide;hydrochloride is sourced from PubChem (CID 172798482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).