(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one

C9H16O4S — CID 101123113

IUPAC(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one
SMILESCC(=O)C[C@H](O)/C(C)=C\CS(C)(=O)=O
InChIInChI=1S/C9H16O4S/c1-7(4-5-14(3,12)13)9(11)6-8(2)10/h4,9,11H,5-6H2,1-3H3/b7-4-/t9-/m0/s1
InChIKeyRTTFZTQZNXEJLT-WYDVEAGSSA-N
MW220.29 g/mol
LogP0.32
Rot. Bonds5

About (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one

(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one (PubChem CID 101123113) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one.

Molecular Properties

Compound Name(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one
PubChem CID101123113
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one
SMILESCC(=O)C[C@H](O)/C(C)=C\CS(C)(=O)=O
InChIInChI=1S/C9H16O4S/c1-7(4-5-14(3,12)13)9(11)6-8(2)10/h4,9,11H,5-6H2,1-3H3/b7-4-/t9-/m0/s1
InChIKeyRTTFZTQZNXEJLT-WYDVEAGSSA-N
XLogP0.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate
CID 101053844
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2-hydroxy-4-oxopentanamide
CID 54002232
(E)-1-chloro-2-methyl-4-methylsulfonylbut-2-ene
CID 12572206
7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone
CID 57313895
(E)-3-fluoro-1-methylsulfonylpent-2-ene
CID 143311068
(5E)-2,5-dimethylocta-1,5-dien-4-ol
CID 10796974
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
(2S)-2-hydroxy-3-methylsulfonylpropanoic acid
CID 88603665
3-methyl-1-methylsulfonylbut-3-en-2-ol
CID 115817465
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
(Z,4R,7S)-4-hydroxy-5-methyl-7-[tri(propan-2-yl)silyloxymethyl]non-5-en-2-one
CID 101236073

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one?
The IUPAC name of (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one (CID 101123113) is (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one.
What is the SMILES notation for (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one?
The canonical SMILES for (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one is CC(=O)C[C@H](O)/C(C)=C\CS(C)(=O)=O.
What is the InChIKey of (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one?
The InChIKey is RTTFZTQZNXEJLT-WYDVEAGSSA-N. The full InChI is InChI=1S/C9H16O4S/c1-7(4-5-14(3,12)13)9(11)6-8(2)10/h4,9,11H,5-6H2,1-3H3/b7-4-/t9-/m0/s1.
What are the key properties of (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one?
(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one has a molecular weight of 220.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one is sourced from PubChem (CID 101123113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).