2,5-dihydrothiophene 1,1-dioxide

C4H6O2S — CID 6498

IUPAC2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=CC1
InChIInChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
InChIKeyMBDNRNMVTZADMQ-UHFFFAOYSA-N
MW118.16 g/mol
LogP-0.03
Rot. Bonds

About 2,5-dihydrothiophene 1,1-dioxide

2,5-dihydrothiophene 1,1-dioxide (PubChem CID 6498) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is 2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2,5-dihydrothiophene 1,1-dioxide
PubChem CID6498
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name2,5-dihydrothiophene 1,1-dioxide
SMILESO=S1(=O)CC=CC1
InChIInChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2
InChIKeyMBDNRNMVTZADMQ-UHFFFAOYSA-N
XLogP-0.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diallyl sulfone
CID 159797
Butadiene sulfone-2,2,5,5-d4
CID 12216878
3-Chloro-2,5-dihydrothiophene 1,1-dioxide
CID 1241423
3-(Ethylsulphonyl)-1-propene
CID 141864
Chlorosulfolene
CID 5249298
3-Bromo-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13694644
Thiepin, 2,7-dihydro-, 1,1-dioxide
CID 177734
Bromo-sulpholene
CID 100947043
2,5-Dihydrothiophene 1-oxide
CID 12739522
1-Methanesulfonyl-trans-2-butene
CID 15270286
Allyl vinyl sulfone
CID 15738528
Allyl isopropyl sulfone
CID 21651114

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2,5-dihydrothiophene 1,1-dioxide (CID 6498) is 2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2,5-dihydrothiophene 1,1-dioxide is O=S1(=O)CC=CC1.
What is the InChIKey of 2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is MBDNRNMVTZADMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1-2H,3-4H2.
What are the key properties of 2,5-dihydrothiophene 1,1-dioxide?
2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 118.16 g/mol, XLogP of -0.03, 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 is sourced from PubChem (CID 6498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).