2-hexylsulfanylacetic acid

C8H16O2S — CID 13263041

IUPAC2-hexylsulfanylacetic acid
SMILESCCCCCCSCC(=O)O
InChIInChI=1S/C8H16O2S/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyGTZOWLKALUSVJL-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.38
Rot. Bonds7

About 2-hexylsulfanylacetic acid

2-hexylsulfanylacetic acid (PubChem CID 13263041) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-hexylsulfanylacetic acid.

Molecular Properties

Compound Name2-hexylsulfanylacetic acid
PubChem CID13263041
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2-hexylsulfanylacetic acid
SMILESCCCCCCSCC(=O)O
InChIInChI=1S/C8H16O2S/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyGTZOWLKALUSVJL-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.38
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 2-hexylsulfanylacetic acid?
The IUPAC name of 2-hexylsulfanylacetic acid (CID 13263041) is 2-hexylsulfanylacetic acid.
What is the SMILES notation for 2-hexylsulfanylacetic acid?
The canonical SMILES for 2-hexylsulfanylacetic acid is CCCCCCSCC(=O)O.
What is the InChIKey of 2-hexylsulfanylacetic acid?
The InChIKey is GTZOWLKALUSVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-2-3-4-5-6-11-7-8(9)10/h2-7H2,1H3,(H,9,10).
What are the key properties of 2-hexylsulfanylacetic acid?
2-hexylsulfanylacetic acid has a molecular weight of 176.28 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanylacetic acid is sourced from PubChem (CID 13263041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).