13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid

C13H2O2S — CID 155655332

IUPAC13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid
SMILESO=C(O)C#CC#CC#CC#CC#CC#CS
InChIInChI=1S/C13H2O2S/c14-13(15)11-9-7-5-3-1-2-4-6-8-10-12-16/h16H,(H,14,15)
InChIKeyLKGQXULGVMGCII-UHFFFAOYSA-N
MW222.22 g/mol
LogP-0.02
Rot. Bonds

About 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid

13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid (PubChem CID 155655332) has the molecular formula C13H2O2S and a molecular weight of 222.22 g/mol. Its IUPAC name is 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid.

Molecular Properties

Compound Name13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid
PubChem CID155655332
Molecular FormulaC13H2O2S
Molecular Weight222.22 g/mol
Exact Mass221.98
IUPAC Name13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid
SMILESO=C(O)C#CC#CC#CC#CC#CC#CS
InChIInChI=1S/C13H2O2S/c14-13(15)11-9-7-5-3-1-2-4-6-8-10-12-16/h16H,(H,14,15)
InChIKeyLKGQXULGVMGCII-UHFFFAOYSA-N
XLogP-0.02
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-dihydroxysilyl-9-sulfanylnona-2,4,6,8-tetrayn-1-one
CID 158698125
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potassium but-2-ynedioic acid
CID 18763942
magnesium;but-2-ynedioic acid;hydride
CID 173356014
3-trimethylsilylprop-2-ynoic acid
CID 2760863
3-trimethylsilyl(113C)prop-2-ynoic acid
CID 101015647
3-chloroprop-2-ynoic acid
CID 20515258
5-(4-fluorophenyl)penta-2,4-diynoic acid
CID 119088669
4-oxopent-2-ynoic acid
CID 57311770
3-methoxyprop-2-ynoic acid
CID 54098412
octa-3,5-diyne-2,7-dione
CID 45085430
prop-2-yne-1,1,3-tricarboxylic acid
CID 19913916

Frequently Asked Questions

What is the IUPAC name of 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid?
The IUPAC name of 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid (CID 155655332) is 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid.
What is the SMILES notation for 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid?
The canonical SMILES for 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid is O=C(O)C#CC#CC#CC#CC#CC#CS.
What is the InChIKey of 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid?
The InChIKey is LKGQXULGVMGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2O2S/c14-13(15)11-9-7-5-3-1-2-4-6-8-10-12-16/h16H,(H,14,15).
What are the key properties of 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid?
13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid has a molecular weight of 222.22 g/mol, XLogP of -0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-sulfanyltrideca-2,4,6,8,10,12-hexaynoic acid is sourced from PubChem (CID 155655332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).