(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one

C11H16O3S — CID 11356634

IUPAC(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one
SMILESCC#CCS(=O)(=O)C/C=C/C(=O)C(C)C
InChIInChI=1S/C11H16O3S/c1-4-5-8-15(13,14)9-6-7-11(12)10(2)3/h6-7,10H,8-9H2,1-3H3/b7-6+
InChIKeyQCEKWTQGMKRMIO-VOTSOKGWSA-N
MW228.31 g/mol
LogP1.21
Rot. Bonds5

About (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one

(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one (PubChem CID 11356634) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one
PubChem CID11356634
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one
SMILESCC#CCS(=O)(=O)C/C=C/C(=O)C(C)C
InChIInChI=1S/C11H16O3S/c1-4-5-8-15(13,14)9-6-7-11(12)10(2)3/h6-7,10H,8-9H2,1-3H3/b7-6+
InChIKeyQCEKWTQGMKRMIO-VOTSOKGWSA-N
XLogP1.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one (CID 11356634) is (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one is CC#CCS(=O)(=O)C/C=C/C(=O)C(C)C.
What is the InChIKey of (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one?
The InChIKey is QCEKWTQGMKRMIO-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16O3S/c1-4-5-8-15(13,14)9-6-7-11(12)10(2)3/h6-7,10H,8-9H2,1-3H3/b7-6+.
What are the key properties of (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one?
(E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one has a molecular weight of 228.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-but-2-ynylsulfonyl-2-methylhex-4-en-3-one is sourced from PubChem (CID 11356634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).