5-methylsulfanyl-4-oxohexanoic acid

C7H12O3S — CID 57297622

IUPAC5-methylsulfanyl-4-oxohexanoic acid
SMILESCSC(C)C(=O)CCC(=O)O
InChIInChI=1S/C7H12O3S/c1-5(11-2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyWXRZCKINFFXUJZ-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.17
Rot. Bonds5

About 5-methylsulfanyl-4-oxohexanoic acid

5-methylsulfanyl-4-oxohexanoic acid (PubChem CID 57297622) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 5-methylsulfanyl-4-oxohexanoic acid.

Molecular Properties

Compound Name5-methylsulfanyl-4-oxohexanoic acid
PubChem CID57297622
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name5-methylsulfanyl-4-oxohexanoic acid
SMILESCSC(C)C(=O)CCC(=O)O
InChIInChI=1S/C7H12O3S/c1-5(11-2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyWXRZCKINFFXUJZ-UHFFFAOYSA-N
XLogP1.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

azane;butanedioic acid;methanol
CID 131741728
azane;butanedioic acid
CID 87070561
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
5-methyl-4-oxoheptanoic acid
CID 21365481
azane;butanedioic acid;dihydrate
CID 141112137
azane;butanedioic acid;ethanol
CID 87975822
(5R)-5-hydroxy-4-oxoheptanoic acid
CID 129354133
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);silane
CID 173419629
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);carbonic acid
CID 159577506
butanoic acid;2-methylpropanoic acid
CID 87150327

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-oxohexanoic acid?
The IUPAC name of 5-methylsulfanyl-4-oxohexanoic acid (CID 57297622) is 5-methylsulfanyl-4-oxohexanoic acid.
What is the SMILES notation for 5-methylsulfanyl-4-oxohexanoic acid?
The canonical SMILES for 5-methylsulfanyl-4-oxohexanoic acid is CSC(C)C(=O)CCC(=O)O.
What is the InChIKey of 5-methylsulfanyl-4-oxohexanoic acid?
The InChIKey is WXRZCKINFFXUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-5(11-2)6(8)3-4-7(9)10/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 5-methylsulfanyl-4-oxohexanoic acid?
5-methylsulfanyl-4-oxohexanoic acid has a molecular weight of 176.24 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-oxohexanoic acid is sourced from PubChem (CID 57297622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).