5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide

C9H16O2S — CID 54283063

IUPAC5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide
SMILESCCCC1=CCS(=O)(=O)C1(C)C
InChIInChI=1S/C9H16O2S/c1-4-5-8-6-7-12(10,11)9(8,2)3/h6H,4-5,7H2,1-3H3
InChIKeyJCOFLUCSWJJYAZ-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.92
Rot. Bonds2

About 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide

5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide (PubChem CID 54283063) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide.

Molecular Properties

Compound Name5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide
PubChem CID54283063
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide
SMILESCCCC1=CCS(=O)(=O)C1(C)C
InChIInChI=1S/C9H16O2S/c1-4-5-8-6-7-12(10,11)9(8,2)3/h6H,4-5,7H2,1-3H3
InChIKeyJCOFLUCSWJJYAZ-UHFFFAOYSA-N
XLogP1.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.92
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

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
(3S)-3-tert-butylsulfonylcycloheptene
CID 15550936
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
Geranyl sulfone
CID 10131962
3-tert-Butyl-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13694643
Farnesyl sulfone
CID 53959402
1-(3,7-Dimethylocta-2,6-dienylsulfonyl)-3,7-dimethylocta-2,6-diene
CID 54194387
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
CID 56942406
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide?
The IUPAC name of 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide (CID 54283063) is 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide.
What is the SMILES notation for 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide?
The canonical SMILES for 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide is CCCC1=CCS(=O)(=O)C1(C)C.
What is the InChIKey of 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide?
The InChIKey is JCOFLUCSWJJYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-5-8-6-7-12(10,11)9(8,2)3/h6H,4-5,7H2,1-3H3.
What are the key properties of 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide?
5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide has a molecular weight of 188.29 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-propyl-2H-thiophene 1,1-dioxide is sourced from PubChem (CID 54283063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).