7-methylsulfanyl-2-oxoheptanoic acid

C8H14O3S — CID 22266655

IUPAC7-methylsulfanyl-2-oxoheptanoic acid
SMILESCSCCCCCC(=O)C(=O)O
InChIInChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyTWAIOPPFLZEXCO-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.56
Rot. Bonds7

About 7-methylsulfanyl-2-oxoheptanoic acid

7-methylsulfanyl-2-oxoheptanoic acid (PubChem CID 22266655) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 7-methylsulfanyl-2-oxoheptanoic acid.

Molecular Properties

Compound Name7-methylsulfanyl-2-oxoheptanoic acid
PubChem CID22266655
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name7-methylsulfanyl-2-oxoheptanoic acid
SMILESCSCCCCCC(=O)C(=O)O
InChIInChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyTWAIOPPFLZEXCO-UHFFFAOYSA-N
XLogP1.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-2-oxoheptanoic acid?
The IUPAC name of 7-methylsulfanyl-2-oxoheptanoic acid (CID 22266655) is 7-methylsulfanyl-2-oxoheptanoic acid.
What is the SMILES notation for 7-methylsulfanyl-2-oxoheptanoic acid?
The canonical SMILES for 7-methylsulfanyl-2-oxoheptanoic acid is CSCCCCCC(=O)C(=O)O.
What is the InChIKey of 7-methylsulfanyl-2-oxoheptanoic acid?
The InChIKey is TWAIOPPFLZEXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-12-6-4-2-3-5-7(9)8(10)11/h2-6H2,1H3,(H,10,11).
What are the key properties of 7-methylsulfanyl-2-oxoheptanoic acid?
7-methylsulfanyl-2-oxoheptanoic acid has a molecular weight of 190.26 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-2-oxoheptanoic acid is sourced from PubChem (CID 22266655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).