12-sulfanyldodecanoic acid

C12H24O2S — CID 566670

IUPAC12-sulfanyldodecanoic acid
SMILESO=C(O)CCCCCCCCCCCS
InChIInChI=1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14)
InChIKeySDAWVOFJSUUKMR-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.90
Rot. Bonds11

About 12-sulfanyldodecanoic acid

12-sulfanyldodecanoic acid (PubChem CID 566670) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 12-sulfanyldodecanoic acid.

Molecular Properties

Compound Name12-sulfanyldodecanoic acid
PubChem CID566670
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name12-sulfanyldodecanoic acid
SMILESO=C(O)CCCCCCCCCCCS
InChIInChI=1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14)
InChIKeySDAWVOFJSUUKMR-UHFFFAOYSA-N
XLogP3.90
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.90
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 12-sulfanyldodecanoic acid?
The IUPAC name of 12-sulfanyldodecanoic acid (CID 566670) is 12-sulfanyldodecanoic acid.
What is the SMILES notation for 12-sulfanyldodecanoic acid?
The canonical SMILES for 12-sulfanyldodecanoic acid is O=C(O)CCCCCCCCCCCS.
What is the InChIKey of 12-sulfanyldodecanoic acid?
The InChIKey is SDAWVOFJSUUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14).
What are the key properties of 12-sulfanyldodecanoic acid?
12-sulfanyldodecanoic acid has a molecular weight of 232.39 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-sulfanyldodecanoic acid is sourced from PubChem (CID 566670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).