16-sulfanylhexadecanoic acid

C16H32O2S — CID 3522585

IUPAC16-sulfanylhexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCS
InChIInChI=1S/C16H32O2S/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19/h19H,1-15H2,(H,17,18)
InChIKeyINOAASCWQMFJQA-UHFFFAOYSA-N
MW288.50 g/mol
LogP5.46
Rot. Bonds15

About 16-sulfanylhexadecanoic acid

16-sulfanylhexadecanoic acid (PubChem CID 3522585) has the molecular formula C16H32O2S and a molecular weight of 288.50 g/mol. Its IUPAC name is 16-sulfanylhexadecanoic acid.

Molecular Properties

Compound Name16-sulfanylhexadecanoic acid
PubChem CID3522585
Molecular FormulaC16H32O2S
Molecular Weight288.50 g/mol
Exact Mass288.21
IUPAC Name16-sulfanylhexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCS
InChIInChI=1S/C16H32O2S/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19/h19H,1-15H2,(H,17,18)
InChIKeyINOAASCWQMFJQA-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16-sulfanylhexadecanoic acid?
The IUPAC name of 16-sulfanylhexadecanoic acid (CID 3522585) is 16-sulfanylhexadecanoic acid.
What is the SMILES notation for 16-sulfanylhexadecanoic acid?
The canonical SMILES for 16-sulfanylhexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCS.
What is the InChIKey of 16-sulfanylhexadecanoic acid?
The InChIKey is INOAASCWQMFJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2S/c17-16(18)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19/h19H,1-15H2,(H,17,18).
What are the key properties of 16-sulfanylhexadecanoic acid?
16-sulfanylhexadecanoic acid has a molecular weight of 288.50 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-sulfanylhexadecanoic acid is sourced from PubChem (CID 3522585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).