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

C12H18O2S — CID 6420273

IUPAC3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide
SMILESC=CCC1C(C)=C(C)C(CC=C)S1(=O)=O
InChIInChI=1S/C12H18O2S/c1-5-7-11-9(3)10(4)12(8-6-2)15(11,13)14/h5-6,11-12H,1-2,7-8H2,3-4H3
InChIKeyNRBLKXPBBOBNKF-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.64
Rot. Bonds4

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

3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 6420273) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide
PubChem CID6420273
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide
SMILESC=CCC1C(C)=C(C)C(CC=C)S1(=O)=O
InChIInChI=1S/C12H18O2S/c1-5-7-11-9(3)10(4)12(8-6-2)15(11,13)14/h5-6,11-12H,1-2,7-8H2,3-4H3
InChIKeyNRBLKXPBBOBNKF-UHFFFAOYSA-N
XLogP2.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.64
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-2,4-dimethyl-, 1,1-dioxide
CID 24839
Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
3-Ethyl-2,5-dihydrothiophene 1,1-dioxide
CID 2724015
(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
(1Z,3S)-3-tert-butylsulfonylcyclooctene
CID 15550937
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
Geranyl sulfone
CID 10131962
Farnesyl sulfone
CID 53959402

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide (CID 6420273) is 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide is C=CCC1C(C)=C(C)C(CC=C)S1(=O)=O.
What is the InChIKey of 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is NRBLKXPBBOBNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-5-7-11-9(3)10(4)12(8-6-2)15(11,13)14/h5-6,11-12H,1-2,7-8H2,3-4H3.
What are the key properties of 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide?
3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 226.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-bis(prop-2-enyl)-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 6420273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).