4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione

C22H36O8S2 — CID 158061006

IUPAC4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione
SMILESCC(=O)CCC(C)(C)S.CC(=O)CCC(C)(C)SC(=O)CCC(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C11H18O4S.C7H14OS.C4H4O3/c1-8(12)6-7-11(2,3)16-10(15)5-4-9(13)14;1-6(8)4-5-7(2,3)9;5-3-1-2-4(6)7-3/h4-7H2,1-3H3,(H,13,14);9H,4-5H2,1-3H3;1-2H2
InChIKeyFKQIBLUACLFXTH-UHFFFAOYSA-N
MW492.66 g/mol
LogP4.17
Rot. Bonds10

About 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione

4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione (PubChem CID 158061006) has the molecular formula C22H36O8S2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione.

Molecular Properties

Compound Name4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione
PubChem CID158061006
Molecular FormulaC22H36O8S2
Molecular Weight492.66 g/mol
Exact Mass492.19
IUPAC Name4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione
SMILESCC(=O)CCC(C)(C)S.CC(=O)CCC(C)(C)SC(=O)CCC(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C11H18O4S.C7H14OS.C4H4O3/c1-8(12)6-7-11(2,3)16-10(15)5-4-9(13)14;1-6(8)4-5-7(2,3)9;5-3-1-2-4(6)7-3/h4-7H2,1-3H3,(H,13,14);9H,4-5H2,1-3H3;1-2H2
InChIKeyFKQIBLUACLFXTH-UHFFFAOYSA-N
XLogP4.17
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethane;methanamine;4-(methylamino)-4-oxobutanoic acid;N-methyl-4-oxopentanamide;oxolane-2,5-dione
CID 159908450
dicalcium;hydride;bis(4-oxopentanoic acid)
CID 174942614
4-tert-butylsulfanyl-4-methylpentanoic acid
CID 155618641
6,6-bis(sulfanyl)heptanoic acid
CID 91355522
carbonic acid;ethane-1,2-diol;oxolane-2,5-dione
CID 88692501
carbamic acid;oxolane-2,5-dione
CID 174883568
oxolane-2,5-dione;4-oxo-9-propan-2-yloxynonanoic acid;4-propan-2-yloxybutan-1-amine
CID 162066347
4-oxopentanoic acid;zinc
CID 87190982
4,9-dioxodecanoic acid
CID 87255764
5,5-difluorohexanoic acid
CID 53418167
5-methyl-5-sulfanylhexanamide
CID 174979963
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione?
The IUPAC name of 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione (CID 158061006) is 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione.
What is the SMILES notation for 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione?
The canonical SMILES for 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione is CC(=O)CCC(C)(C)S.CC(=O)CCC(C)(C)SC(=O)CCC(=O)O.O=C1CCC(=O)O1.
What is the InChIKey of 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione?
The InChIKey is FKQIBLUACLFXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S.C7H14OS.C4H4O3/c1-8(12)6-7-11(2,3)16-10(15)5-4-9(13)14;1-6(8)4-5-7(2,3)9;5-3-1-2-4(6)7-3/h4-7H2,1-3H3,(H,13,14);9H,4-5H2,1-3H3;1-2H2.
What are the key properties of 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione?
4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione has a molecular weight of 492.66 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-oxohexan-2-yl)sulfanyl-4-oxobutanoic acid;5-methyl-5-sulfanylhexan-2-one;oxolane-2,5-dione is sourced from PubChem (CID 158061006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).