[(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate

C9H16O4S — CID 101053844

IUPAC[(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate
SMILESCC(=O)C[C@H](O)/C(C)=C/COS(C)=O
InChIInChI=1S/C9H16O4S/c1-7(4-5-13-14(3)12)9(11)6-8(2)10/h4,9,11H,5-6H2,1-3H3/b7-4+/t9-,14?/m0/s1
InChIKeyFKZMLCCCCBCDGU-KRGTZRPBSA-N
MW220.29 g/mol
LogP0.58
Rot. Bonds6

About [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate

[(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate (PubChem CID 101053844) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate.

Molecular Properties

Compound Name[(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate
PubChem CID101053844
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name[(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate
SMILESCC(=O)C[C@H](O)/C(C)=C/COS(C)=O
InChIInChI=1S/C9H16O4S/c1-7(4-5-13-14(3)12)9(11)6-8(2)10/h4,9,11H,5-6H2,1-3H3/b7-4+/t9-,14?/m0/s1
InChIKeyFKZMLCCCCBCDGU-KRGTZRPBSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.58
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

(Z,4S)-4-hydroxy-5-methyl-7-methylsulfonylhept-5-en-2-one
CID 101123113
2-hydroxy-4-oxopentanamide
CID 54002232
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
(5E)-2,5-dimethylocta-1,5-dien-4-ol
CID 10796974
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
(Z,4R,7S)-4-hydroxy-5-methyl-7-[tri(propan-2-yl)silyloxymethyl]non-5-en-2-one
CID 101236073
7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone
CID 57313895
2-acetyl-4-oxopentanal
CID 87449777
(5E)-7-hydroxy-6,10-dimethylundeca-5,9-dien-2-one
CID 91999240
(4R)-4-hydroxyhexan-2-one;propanal;propan-2-one
CID 158804070
2-[2-(2-hydroxy-4-oxopentanoyl)oxyethyl]-3-oxobutanoic acid
CID 91472581
(E)-5-hydroxy-4-methylhept-3-en-2-one
CID 87291528

Frequently Asked Questions

What is the IUPAC name of [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate?
The IUPAC name of [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate (CID 101053844) is [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate.
What is the SMILES notation for [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate?
The canonical SMILES for [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate is CC(=O)C[C@H](O)/C(C)=C/COS(C)=O.
What is the InChIKey of [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate?
The InChIKey is FKZMLCCCCBCDGU-KRGTZRPBSA-N. The full InChI is InChI=1S/C9H16O4S/c1-7(4-5-13-14(3)12)9(11)6-8(2)10/h4,9,11H,5-6H2,1-3H3/b7-4+/t9-,14?/m0/s1.
What are the key properties of [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate?
[(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate has a molecular weight of 220.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4S)-4-hydroxy-3-methyl-6-oxohept-2-enyl] methanesulfinate is sourced from PubChem (CID 101053844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).