3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide

C9H14O2S — CID 6420227

IUPAC3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
SMILESC=CCC1C(C)=C(C)CS1(=O)=O
InChIInChI=1S/C9H14O2S/c1-4-5-9-8(3)7(2)6-12(9,10)11/h4,9H,1,5-6H2,2-3H3
InChIKeyTVBWFJSKZVENIN-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.70
Rot. Bonds2

About 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide

3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 6420227) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID6420227
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
SMILESC=CCC1C(C)=C(C)CS1(=O)=O
InChIInChI=1S/C9H14O2S/c1-4-5-9-8(3)7(2)6-12(9,10)11/h4,9H,1,5-6H2,2-3H3
InChIKeyTVBWFJSKZVENIN-UHFFFAOYSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.70
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 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide (CID 6420227) is 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide is C=CCC1C(C)=C(C)CS1(=O)=O.
What is the InChIKey of 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is TVBWFJSKZVENIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-4-5-9-8(3)7(2)6-12(9,10)11/h4,9H,1,5-6H2,2-3H3.
What are the key properties of 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide?
3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 186.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 6420227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).