2-prop-2-enylsulfonylbutane

C7H14O2S — CID 86023834

IUPAC2-prop-2-enylsulfonylbutane
SMILESC=CCS(=O)(=O)C(C)CC
InChIInChI=1S/C7H14O2S/c1-4-6-10(8,9)7(3)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyKZHLTNNWIWBYMX-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.39
Rot. Bonds4

About 2-prop-2-enylsulfonylbutane

2-prop-2-enylsulfonylbutane (PubChem CID 86023834) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-prop-2-enylsulfonylbutane.

Molecular Properties

Compound Name2-prop-2-enylsulfonylbutane
PubChem CID86023834
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-prop-2-enylsulfonylbutane
SMILESC=CCS(=O)(=O)C(C)CC
InChIInChI=1S/C7H14O2S/c1-4-6-10(8,9)7(3)5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyKZHLTNNWIWBYMX-UHFFFAOYSA-N
XLogP1.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.39
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

3-Methanesulfonylprop-1-ene
CID 140048
Diallyl sulfone
CID 159797
Thiophene, 2,5-dihydro-3-methyl-, 1,1-dioxide
CID 70941
(1E)-1-methanesulfonylprop-1-ene
CID 21718329
2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide
CID 88657773
(E)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene
CID 44814458
3-(Ethylsulphonyl)-1-propene
CID 141864
Butyl vinyl sulfone
CID 283730
Butane, 1-((3-(2-propenylsulfinyl)-1-propenyl)sulfinyl)-
CID 6449028
2-Ethenylsulfonylprop-1-ene
CID 21932343
(Z)-1-(methyldisulfanyl)-3-propylsulfinylprop-1-ene
CID 44814459
3-Ethylsulphinyl-1-propene
CID 141921

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfonylbutane?
The IUPAC name of 2-prop-2-enylsulfonylbutane (CID 86023834) is 2-prop-2-enylsulfonylbutane.
What is the SMILES notation for 2-prop-2-enylsulfonylbutane?
The canonical SMILES for 2-prop-2-enylsulfonylbutane is C=CCS(=O)(=O)C(C)CC.
What is the InChIKey of 2-prop-2-enylsulfonylbutane?
The InChIKey is KZHLTNNWIWBYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-6-10(8,9)7(3)5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 2-prop-2-enylsulfonylbutane?
2-prop-2-enylsulfonylbutane has a molecular weight of 162.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfonylbutane is sourced from PubChem (CID 86023834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).