6-phenylsulfanylhexanoic acid

C12H16O2S — CID 19082300

IUPAC6-phenylsulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccccc1
InChIInChI=1S/C12H16O2S/c13-12(14)9-5-2-6-10-15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
InChIKeyLPAASVMIRJIDQI-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.42
Rot. Bonds7

About 6-phenylsulfanylhexanoic acid

6-phenylsulfanylhexanoic acid (PubChem CID 19082300) has the molecular formula C12H16O2S and a molecular weight of 224.33 g/mol. Its IUPAC name is 6-phenylsulfanylhexanoic acid.

Molecular Properties

Compound Name6-phenylsulfanylhexanoic acid
PubChem CID19082300
Molecular FormulaC12H16O2S
Molecular Weight224.33 g/mol
Exact Mass224.09
IUPAC Name6-phenylsulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccccc1
InChIInChI=1S/C12H16O2S/c13-12(14)9-5-2-6-10-15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
InChIKeyLPAASVMIRJIDQI-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.42
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-phenylsulfanylhexanoic acid?
The IUPAC name of 6-phenylsulfanylhexanoic acid (CID 19082300) is 6-phenylsulfanylhexanoic acid.
What is the SMILES notation for 6-phenylsulfanylhexanoic acid?
The canonical SMILES for 6-phenylsulfanylhexanoic acid is O=C(O)CCCCCSc1ccccc1.
What is the InChIKey of 6-phenylsulfanylhexanoic acid?
The InChIKey is LPAASVMIRJIDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c13-12(14)9-5-2-6-10-15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14).
What are the key properties of 6-phenylsulfanylhexanoic acid?
6-phenylsulfanylhexanoic acid has a molecular weight of 224.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylsulfanylhexanoic acid is sourced from PubChem (CID 19082300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).