(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one

C9H12OS — CID 142969855

IUPAC(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one
SMILESC=C/C(SC)=C(\C=C)C(C)=O
InChIInChI=1S/C9H12OS/c1-5-8(7(3)10)9(6-2)11-4/h5-6H,1-2H2,3-4H3/b9-8-
InChIKeyQOZMGIRQJDNCRH-HJWRWDBZSA-N
MW168.26 g/mol
LogP2.56
Rot. Bonds4

About (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one

(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one (PubChem CID 142969855) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one
PubChem CID142969855
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one
SMILESC=C/C(SC)=C(\C=C)C(C)=O
InChIInChI=1S/C9H12OS/c1-5-8(7(3)10)9(6-2)11-4/h5-6H,1-2H2,3-4H3/b9-8-
InChIKeyQOZMGIRQJDNCRH-HJWRWDBZSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-4-methylsulfanylhexa-1,3,5-triene
CID 142108802
(2Z)-3-acetyl-2-ethenylpenta-2,4-dienoic acid;ethane
CID 166529306
(3E)-2-fluoro-3-methyl-4-methylsulfanylhexa-1,3,5-triene
CID 145340420
but-3-en-2-one;hydrochloride
CID 172746503
tris(but-3-en-2-one);tungsten
CID 54606302
hexakis(but-3-en-2-one);tris(3-methylbut-3-en-2-one)
CID 157464635
(3Z,5Z)-4-chloro-3-methylsulfanylhepta-1,3,5-triene
CID 143094066
but-3-en-2-one;methane;3-methylbut-3-en-2-one
CID 159829669
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
(3E)-3,4-dimethylhexa-3,5-dien-2-one
CID 45085191
ethane;(3E)-6-methyl-3-methylsulfanylhepta-1,3,5-triene
CID 142400872
but-3-en-2-one;3-methylbut-3-en-2-one;prop-1-ene
CID 160787956

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one?
The IUPAC name of (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one (CID 142969855) is (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one is C=C/C(SC)=C(\C=C)C(C)=O.
What is the InChIKey of (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one?
The InChIKey is QOZMGIRQJDNCRH-HJWRWDBZSA-N. The full InChI is InChI=1S/C9H12OS/c1-5-8(7(3)10)9(6-2)11-4/h5-6H,1-2H2,3-4H3/b9-8-.
What are the key properties of (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one?
(3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one has a molecular weight of 168.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethenyl-4-methylsulfanylhexa-3,5-dien-2-one is sourced from PubChem (CID 142969855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).