3-sulfanylcarbonylundecanoic acid

C12H22O3S — CID 88730935

IUPAC3-sulfanylcarbonylundecanoic acid
SMILESCCCCCCCCC(CC(=O)O)C(=O)S
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyHFMZOKUQAPVEFO-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.28
Rot. Bonds10

About 3-sulfanylcarbonylundecanoic acid

3-sulfanylcarbonylundecanoic acid (PubChem CID 88730935) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 3-sulfanylcarbonylundecanoic acid.

Molecular Properties

Compound Name3-sulfanylcarbonylundecanoic acid
PubChem CID88730935
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name3-sulfanylcarbonylundecanoic acid
SMILESCCCCCCCCC(CC(=O)O)C(=O)S
InChIInChI=1S/C12H22O3S/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyHFMZOKUQAPVEFO-UHFFFAOYSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-sulfanylcarbonylundecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-dodecylbutanedioic acid
CID 98461760
2-hexadecylbutanedioic acid;octadecane
CID 174480572
CID 87764035
CID 87764035
2-ethyldecanethioic S-acid
CID 20634435
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
4-oxo-3-undecylheptadecanoic acid
CID 54465348
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
3-sulfanylhenicosanoic acid
CID 57128835
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381
3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylcarbonylundecanoic acid?
The IUPAC name of 3-sulfanylcarbonylundecanoic acid (CID 88730935) is 3-sulfanylcarbonylundecanoic acid.
What is the SMILES notation for 3-sulfanylcarbonylundecanoic acid?
The canonical SMILES for 3-sulfanylcarbonylundecanoic acid is CCCCCCCCC(CC(=O)O)C(=O)S.
What is the InChIKey of 3-sulfanylcarbonylundecanoic acid?
The InChIKey is HFMZOKUQAPVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-sulfanylcarbonylundecanoic acid?
3-sulfanylcarbonylundecanoic acid has a molecular weight of 246.37 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylcarbonylundecanoic acid is sourced from PubChem (CID 88730935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).