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

C12H18O2S — CID 92858248

IUPAC(Z)-1-[(Z)-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-XOHWUJONSA-N
MW226.34 g/mol
LogP3.49
Rot. Bonds8

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

(Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one (PubChem CID 92858248) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one
PubChem CID92858248
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name(Z)-1-[(Z)-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-XOHWUJONSA-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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Related Compounds

(Z)-1-[[(Z)-3-oxohex-1-enyl]amino]hex-1-en-3-one
CID 131852545
(E)-7-hydroxy-7-methyloct-5-en-4-one
CID 10997282
ethyl 4-oxohept-2-enoate
CID 71425644
(5E,7E,9E)-10-chlorodeca-5,7,9-trien-4-one
CID 15455933
(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid
CID 20839721
(E)-7-hydroxy-8,8-dimethylnon-5-en-4-one
CID 24977919
1-hydroxyiminopentan-2-one
CID 6410471
(E)-1-cyclohexylhex-1-en-3-one
CID 14869895
trideca-5,8-dien-4-one
CID 172853119
methyl 10,15-dioxooctadeca-11,13-dienoate
CID 71343776
(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
non-3-ene-2,5-dione
CID 71327386

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
The IUPAC name of (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one (CID 92858248) is (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one.
What is the SMILES notation for (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
The canonical SMILES for (Z)-1-[(Z)-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 (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
The InChIKey is CDTBVBQRVUJCFF-XOHWUJONSA-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 (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one?
(Z)-1-[(Z)-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 (Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one is sourced from PubChem (CID 92858248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).