6-methylsulfanylhexanoic acid

C7H14O2S — CID 10535490

IUPAC6-methylsulfanylhexanoic acid
SMILESCSCCCCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-10-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyIXKKFBLONLRKMR-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.99
Rot. Bonds6

About 6-methylsulfanylhexanoic acid

6-methylsulfanylhexanoic acid (PubChem CID 10535490) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 6-methylsulfanylhexanoic acid.

Molecular Properties

Compound Name6-methylsulfanylhexanoic acid
PubChem CID10535490
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name6-methylsulfanylhexanoic acid
SMILESCSCCCCCC(=O)O
InChIInChI=1S/C7H14O2S/c1-10-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyIXKKFBLONLRKMR-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylsulfanylhexanoic acid?
The IUPAC name of 6-methylsulfanylhexanoic acid (CID 10535490) is 6-methylsulfanylhexanoic acid.
What is the SMILES notation for 6-methylsulfanylhexanoic acid?
The canonical SMILES for 6-methylsulfanylhexanoic acid is CSCCCCCC(=O)O.
What is the InChIKey of 6-methylsulfanylhexanoic acid?
The InChIKey is IXKKFBLONLRKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-10-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 6-methylsulfanylhexanoic acid?
6-methylsulfanylhexanoic acid has a molecular weight of 162.25 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanylhexanoic acid is sourced from PubChem (CID 10535490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).