1-hex-3-en-1-ynylsulfonylhex-3-ene

C12H18O2S — CID 57001608

IUPAC1-hex-3-en-1-ynylsulfonylhex-3-ene
SMILESCCC=CC#CS(=O)(=O)CCC=CCC
InChIInChI=1S/C12H18O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h5-8H,3-4,9,11H2,1-2H3
InChIKeyLGOVBJCBRFVCBN-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.68
Rot. Bonds5

About 1-hex-3-en-1-ynylsulfonylhex-3-ene

1-hex-3-en-1-ynylsulfonylhex-3-ene (PubChem CID 57001608) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-hex-3-en-1-ynylsulfonylhex-3-ene.

Molecular Properties

Compound Name1-hex-3-en-1-ynylsulfonylhex-3-ene
PubChem CID57001608
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name1-hex-3-en-1-ynylsulfonylhex-3-ene
SMILESCCC=CC#CS(=O)(=O)CCC=CCC
InChIInChI=1S/C12H18O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h5-8H,3-4,9,11H2,1-2H3
InChIKeyLGOVBJCBRFVCBN-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hex-3-en-1-ynylsulfonylhex-3-ene?
The IUPAC name of 1-hex-3-en-1-ynylsulfonylhex-3-ene (CID 57001608) is 1-hex-3-en-1-ynylsulfonylhex-3-ene.
What is the SMILES notation for 1-hex-3-en-1-ynylsulfonylhex-3-ene?
The canonical SMILES for 1-hex-3-en-1-ynylsulfonylhex-3-ene is CCC=CC#CS(=O)(=O)CCC=CCC.
What is the InChIKey of 1-hex-3-en-1-ynylsulfonylhex-3-ene?
The InChIKey is LGOVBJCBRFVCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h5-8H,3-4,9,11H2,1-2H3.
What are the key properties of 1-hex-3-en-1-ynylsulfonylhex-3-ene?
1-hex-3-en-1-ynylsulfonylhex-3-ene has a molecular weight of 226.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-3-en-1-ynylsulfonylhex-3-ene is sourced from PubChem (CID 57001608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).