1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene

C9H14O2S — CID 15026003

IUPAC1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene
SMILESC/C=C/CS(=O)(=O)C=C=C(C)C
InChIInChI=1S/C9H14O2S/c1-4-5-7-12(10,11)8-6-9(2)3/h4-5,8H,7H2,1-3H3/b5-4+
InChIKeyZQEMUROYUWGWRP-SNAWJCMRSA-N
MW186.28 g/mol
LogP2.06
Rot. Bonds3

About 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene

1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene (PubChem CID 15026003) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene
PubChem CID15026003
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene
SMILESC/C=C/CS(=O)(=O)C=C=C(C)C
InChIInChI=1S/C9H14O2S/c1-4-5-7-12(10,11)8-6-9(2)3/h4-5,8H,7H2,1-3H3/b5-4+
InChIKeyZQEMUROYUWGWRP-SNAWJCMRSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.06
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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene?
The IUPAC name of 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene (CID 15026003) is 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene.
What is the SMILES notation for 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene?
The canonical SMILES for 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene is C/C=C/CS(=O)(=O)C=C=C(C)C.
What is the InChIKey of 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene?
The InChIKey is ZQEMUROYUWGWRP-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14O2S/c1-4-5-7-12(10,11)8-6-9(2)3/h4-5,8H,7H2,1-3H3/b5-4+.
What are the key properties of 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene?
1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene has a molecular weight of 186.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]sulfonyl-3-methylbuta-1,2-diene is sourced from PubChem (CID 15026003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).