5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide

C9H14O2S — CID 6420404

IUPAC5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC/C=C/CC1=C(C)CCS1(=O)=O
InChIInChI=1S/C9H14O2S/c1-3-4-5-9-8(2)6-7-12(9,10)11/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyLZVMICIMXTUSEL-ONEGZZNKSA-N
MW186.28 g/mol
LogP2.05
Rot. Bonds2

About 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide

5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 6420404) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID6420404
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC/C=C/CC1=C(C)CCS1(=O)=O
InChIInChI=1S/C9H14O2S/c1-3-4-5-9-8(2)6-7-12(9,10)11/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyLZVMICIMXTUSEL-ONEGZZNKSA-N
XLogP2.05
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 ≤ 52.05
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-methyl-, 1,1-dioxide
CID 70941
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
Thiophene, 2,5-dihydro-2-methyl-, 1,1-dioxide
CID 22330
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-butylsulfonylcyclopentene
CID 102116147
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
Thiophene, 2,3-dihydro-5-methyl-, 1,1-dioxide
CID 12266072
3-tert-Butyl-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13694643
3-Vinyl-2,5-dihydrothiophene 1,1-dioxide
CID 13809521

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide (CID 6420404) is 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide is C/C=C/CC1=C(C)CCS1(=O)=O.
What is the InChIKey of 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is LZVMICIMXTUSEL-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14O2S/c1-3-4-5-9-8(2)6-7-12(9,10)11/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 186.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-4-methyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 6420404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).