11-sulfanylundecanoic acid

C11H22O2S — CID 543502

IUPAC11-sulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCS
InChIInChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
InChIKeyGWOLZNVIRIHJHB-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.51
Rot. Bonds10

About 11-sulfanylundecanoic acid

11-sulfanylundecanoic acid (PubChem CID 543502) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 11-sulfanylundecanoic acid.

Molecular Properties

Compound Name11-sulfanylundecanoic acid
PubChem CID543502
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name11-sulfanylundecanoic acid
SMILESO=C(O)CCCCCCCCCCS
InChIInChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
InChIKeyGWOLZNVIRIHJHB-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.51
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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Related Compounds

alpha Lipoic acid
CID 864
Lipoic acid
CID 6112
Dihydrolipoic Acid
CID 421
(S)-lipoic acid
CID 445125
(R)-Dihydrolipoic acid
CID 9834298
Dihydrolipoate
CID 5460324
6-Sulfanylhexanoic acid
CID 329113
12-Mercaptododecanoic acid
CID 566670
16-Mercaptohexadecanoic acid
CID 3522585
7-Mercaptoheptanoic acid
CID 3016713
11-(Butylthio)-undecanoic acid
CID 229557
12-(Ethylthio)dodecanoic acid
CID 378339

Frequently Asked Questions

What is the IUPAC name of 11-sulfanylundecanoic acid?
The IUPAC name of 11-sulfanylundecanoic acid (CID 543502) is 11-sulfanylundecanoic acid.
What is the SMILES notation for 11-sulfanylundecanoic acid?
The canonical SMILES for 11-sulfanylundecanoic acid is O=C(O)CCCCCCCCCCS.
What is the InChIKey of 11-sulfanylundecanoic acid?
The InChIKey is GWOLZNVIRIHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13).
What are the key properties of 11-sulfanylundecanoic acid?
11-sulfanylundecanoic acid has a molecular weight of 218.36 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-sulfanylundecanoic acid is sourced from PubChem (CID 543502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).