2-(methylsulfonylmethyl)but-1-ene

C6H12O2S — CID 59684936

IUPAC2-(methylsulfonylmethyl)but-1-ene
SMILESC=C(CC)CS(C)(=O)=O
InChIInChI=1S/C6H12O2S/c1-4-6(2)5-9(3,7)8/h2,4-5H2,1,3H3
InChIKeyMPODKXRFRKHJMA-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.00
Rot. Bonds3

About 2-(methylsulfonylmethyl)but-1-ene

2-(methylsulfonylmethyl)but-1-ene (PubChem CID 59684936) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)but-1-ene.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)but-1-ene
PubChem CID59684936
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2-(methylsulfonylmethyl)but-1-ene
SMILESC=C(CC)CS(C)(=O)=O
InChIInChI=1S/C6H12O2S/c1-4-6(2)5-9(3,7)8/h2,4-5H2,1,3H3
InChIKeyMPODKXRFRKHJMA-UHFFFAOYSA-N
XLogP1.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.00
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

4,5-Dihydrothiophene, 1,1-dioxide, 3-methyl-
CID 136676
Methyl 2-methyl-2-propenyl sulfone
CID 5324760
Thiophene, 3,4-dimethyl-, 1,1-dioxide
CID 12208908
2-Methyl-3-(2-methylprop-2-enylsulfonyl)prop-1-ene
CID 15189432
3-(Ethenylsulfonyl)-2-methyl-1-propene
CID 23466772
(E)-1-Butenyl ethyl sulfone
CID 5364383
Methyl 3-methyl-2-butenyl sulfone
CID 13076814
2-Methyl-4-methylsulfanyl-4-methylsulfinylbut-1-ene
CID 12592972
3,4-Dimethylene-thiolane 1,1-dioxide
CID 12607497
3-Methylbut-3-ene-1-sulfonyl fluoride
CID 165605844
3-Methylbut-3-ene-2-sulfonyl fluoride
CID 165745331
3-tert-butyl-2H-thiete 1,1-dioxide
CID 327207

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)but-1-ene?
The IUPAC name of 2-(methylsulfonylmethyl)but-1-ene (CID 59684936) is 2-(methylsulfonylmethyl)but-1-ene.
What is the SMILES notation for 2-(methylsulfonylmethyl)but-1-ene?
The canonical SMILES for 2-(methylsulfonylmethyl)but-1-ene is C=C(CC)CS(C)(=O)=O.
What is the InChIKey of 2-(methylsulfonylmethyl)but-1-ene?
The InChIKey is MPODKXRFRKHJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4-6(2)5-9(3,7)8/h2,4-5H2,1,3H3.
What are the key properties of 2-(methylsulfonylmethyl)but-1-ene?
2-(methylsulfonylmethyl)but-1-ene has a molecular weight of 148.23 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)but-1-ene is sourced from PubChem (CID 59684936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).