6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid

C18H24O5S — CID 152588663

IUPAC6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid
SMILESCC1(C)OCC(CSc2ccc(CCCC(=O)CC(=O)O)cc2)O1
InChIInChI=1S/C18H24O5S/c1-18(2)22-11-15(23-18)12-24-16-8-6-13(7-9-16)4-3-5-14(19)10-17(20)21/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,21)
InChIKeyYUZPMUMKXISUTA-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.30
Rot. Bonds9

About 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid

6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid (PubChem CID 152588663) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid.

Molecular Properties

Compound Name6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid
PubChem CID152588663
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid
SMILESCC1(C)OCC(CSc2ccc(CCCC(=O)CC(=O)O)cc2)O1
InChIInChI=1S/C18H24O5S/c1-18(2)22-11-15(23-18)12-24-16-8-6-13(7-9-16)4-3-5-14(19)10-17(20)21/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,21)
InChIKeyYUZPMUMKXISUTA-UHFFFAOYSA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid with MolForge

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Related Compounds

Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
tert-butyl 2-[(5S)-2-hydroxy-5-[(2S)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]propyl]oxolan-2-yl]propanoate
CID 10319499
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
S-phenyl (2S,3R)-11-(1,3-dioxolan-2-yl)-3-hydroxy-2-methylundecanethioate
CID 102351018
(2R)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134916899
(2S)-2-[(2R,6R)-6-methyloxan-2-yl]-2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 134917165
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
Ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate
CID 10569724
Ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10761132
2-[(2S,6S)-6-methyloxan-2-yl]-2-[(R)-(4-methylphenyl)sulfinyl]acetic acid
CID 11748476
O-ethyl [1-(2-methyl-1,3-dioxolan-2-yl)-7-(4-methylphenyl)sulfonyl-5-oxoheptan-2-yl]sulfanylmethanethioate
CID 101250316
Ethyl 2-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate
CID 17998302

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid?
The IUPAC name of 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid (CID 152588663) is 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid.
What is the SMILES notation for 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid?
The canonical SMILES for 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid is CC1(C)OCC(CSc2ccc(CCCC(=O)CC(=O)O)cc2)O1.
What is the InChIKey of 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid?
The InChIKey is YUZPMUMKXISUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-18(2)22-11-15(23-18)12-24-16-8-6-13(7-9-16)4-3-5-14(19)10-17(20)21/h6-9,15H,3-5,10-12H2,1-2H3,(H,20,21).
What are the key properties of 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid?
6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]-3-oxohexanoic acid is sourced from PubChem (CID 152588663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).