(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one

C8H14OS — CID 15571015

IUPAC(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one
SMILESCCC(=O)/C(C)=C(/C)SC
InChIInChI=1S/C8H14OS/c1-5-8(9)6(2)7(3)10-4/h5H2,1-4H3/b7-6-
InChIKeyJKPQHRGAFNXRKZ-SREVYHEPSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds3

About (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one

(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one (PubChem CID 15571015) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one.

Molecular Properties

Compound Name(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one
PubChem CID15571015
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one
SMILESCCC(=O)/C(C)=C(/C)SC
InChIInChI=1S/C8H14OS/c1-5-8(9)6(2)7(3)10-4/h5H2,1-4H3/b7-6-
InChIKeyJKPQHRGAFNXRKZ-SREVYHEPSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibromo-2-methylpent-1-en-3-one
CID 102588025
heptane;2-methylpent-1-en-3-one
CID 142189704
CID 159579687
CID 159579687
2-oxobutanoic acid;hydrate
CID 87187128
europium;pentane-2,3-dione
CID 162017929
neodymium;pentane-2,3-dione
CID 160925961
pentane-2,3-dione;vanadium
CID 157322907
CID 161186115
CID 161186115
(Z)-5,6-dimethylnon-5-en-4-one
CID 176967590
bis(cobalt(2+));propanoate;diacetate
CID 173406713
antimony(3+);propanoate;diacetate
CID 23464193
benzene;bis(2-methylpent-1-en-3-one)
CID 160638485

Frequently Asked Questions

What is the IUPAC name of (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one?
The IUPAC name of (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one (CID 15571015) is (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one.
What is the SMILES notation for (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one?
The canonical SMILES for (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one is CCC(=O)/C(C)=C(/C)SC.
What is the InChIKey of (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one?
The InChIKey is JKPQHRGAFNXRKZ-SREVYHEPSA-N. The full InChI is InChI=1S/C8H14OS/c1-5-8(9)6(2)7(3)10-4/h5H2,1-4H3/b7-6-.
What are the key properties of (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one?
(Z)-4-methyl-5-methylsulfanylhex-4-en-3-one has a molecular weight of 158.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-methyl-5-methylsulfanylhex-4-en-3-one is sourced from PubChem (CID 15571015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).