2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide

C15H24O2S — CID 101151657

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)=CCC/C(C)=C/CC1C=C(C)CS1(=O)=O
InChIInChI=1S/C15H24O2S/c1-12(2)6-5-7-13(3)8-9-15-10-14(4)11-18(15,16)17/h6,8,10,15H,5,7,9,11H2,1-4H3/b13-8+
InChIKeyPXZBBVNTHWQZPR-MDWZMJQESA-N
MW268.42 g/mol
LogP3.81
Rot. Bonds5

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide

2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide (PubChem CID 101151657) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide
PubChem CID101151657
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide
SMILESCC(C)=CCC/C(C)=C/CC1C=C(C)CS1(=O)=O
InChIInChI=1S/C15H24O2S/c1-12(2)6-5-7-13(3)8-9-15-10-14(4)11-18(15,16)17/h6,8,10,15H,5,7,9,11H2,1-4H3/b13-8+
InChIKeyPXZBBVNTHWQZPR-MDWZMJQESA-N
XLogP3.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.81
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
Thiophene, 2,3-dihydro-5-methyl-, 1,1-dioxide
CID 12266072

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide (CID 101151657) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide is CC(C)=CCC/C(C)=C/CC1C=C(C)CS1(=O)=O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
The InChIKey is PXZBBVNTHWQZPR-MDWZMJQESA-N. The full InChI is InChI=1S/C15H24O2S/c1-12(2)6-5-7-13(3)8-9-15-10-14(4)11-18(15,16)17/h6,8,10,15H,5,7,9,11H2,1-4H3/b13-8+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide has a molecular weight of 268.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methyl-2,5-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 101151657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).