6-(3-oxobutylsulfanyl)hexanoic acid

C10H18O3S — CID 117098058

IUPAC6-(3-oxobutylsulfanyl)hexanoic acid
SMILESCC(=O)CCSCCCCCC(=O)O
InChIInChI=1S/C10H18O3S/c1-9(11)6-8-14-7-4-2-3-5-10(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyGVGJIQKHVQWGSQ-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.34
Rot. Bonds9

About 6-(3-oxobutylsulfanyl)hexanoic acid

6-(3-oxobutylsulfanyl)hexanoic acid (PubChem CID 117098058) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 6-(3-oxobutylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name6-(3-oxobutylsulfanyl)hexanoic acid
PubChem CID117098058
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name6-(3-oxobutylsulfanyl)hexanoic acid
SMILESCC(=O)CCSCCCCCC(=O)O
InChIInChI=1S/C10H18O3S/c1-9(11)6-8-14-7-4-2-3-5-10(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyGVGJIQKHVQWGSQ-UHFFFAOYSA-N
XLogP2.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-oxobutylsulfanyl)hexanoic acid?
The IUPAC name of 6-(3-oxobutylsulfanyl)hexanoic acid (CID 117098058) is 6-(3-oxobutylsulfanyl)hexanoic acid.
What is the SMILES notation for 6-(3-oxobutylsulfanyl)hexanoic acid?
The canonical SMILES for 6-(3-oxobutylsulfanyl)hexanoic acid is CC(=O)CCSCCCCCC(=O)O.
What is the InChIKey of 6-(3-oxobutylsulfanyl)hexanoic acid?
The InChIKey is GVGJIQKHVQWGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-9(11)6-8-14-7-4-2-3-5-10(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 6-(3-oxobutylsulfanyl)hexanoic acid?
6-(3-oxobutylsulfanyl)hexanoic acid has a molecular weight of 218.32 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxobutylsulfanyl)hexanoic acid is sourced from PubChem (CID 117098058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).