(E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one

C12H18O2S — CID 5473096

IUPAC(E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one
SMILESCCCC(=O)/C=C/S/C=C/C(=O)CCC
InChIInChI=1S/C12H18O2S/c1-3-5-11(13)7-9-15-10-8-12(14)6-4-2/h7-10H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyCDTBVBQRVUJCFF-FIFLTTCUSA-N
MW226.34 g/mol
LogP3.49
Rot. Bonds8

About (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one

(E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one (PubChem CID 5473096) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one
PubChem CID5473096
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one
SMILESCCCC(=O)/C=C/S/C=C/C(=O)CCC
InChIInChI=1S/C12H18O2S/c1-3-5-11(13)7-9-15-10-8-12(14)6-4-2/h7-10H,3-6H2,1-2H3/b9-7+,10-8+
InChIKeyCDTBVBQRVUJCFF-FIFLTTCUSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
The IUPAC name of (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one (CID 5473096) is (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one.
What is the SMILES notation for (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
The canonical SMILES for (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one is CCCC(=O)/C=C/S/C=C/C(=O)CCC.
What is the InChIKey of (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
The InChIKey is CDTBVBQRVUJCFF-FIFLTTCUSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-5-11(13)7-9-15-10-8-12(14)6-4-2/h7-10H,3-6H2,1-2H3/b9-7+,10-8+.
What are the key properties of (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
(E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one has a molecular weight of 226.34 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(E)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one is sourced from PubChem (CID 5473096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).