tridec-1-en-4-ylsulfanyl propanoate

C16H30O2S — CID 173011429

IUPACtridec-1-en-4-ylsulfanyl propanoate
SMILESC=CCC(CCCCCCCCC)SOC(=O)CC
InChIInChI=1S/C16H30O2S/c1-4-7-8-9-10-11-12-14-15(13-5-2)19-18-16(17)6-3/h5,15H,2,4,6-14H2,1,3H3
InChIKeyZBMJTQTXAPIVME-UHFFFAOYSA-N
MW286.48 g/mol
LogP5.67
Rot. Bonds13

About tridec-1-en-4-ylsulfanyl propanoate

tridec-1-en-4-ylsulfanyl propanoate (PubChem CID 173011429) has the molecular formula C16H30O2S and a molecular weight of 286.48 g/mol. Its IUPAC name is tridec-1-en-4-ylsulfanyl propanoate.

Molecular Properties

Compound Nametridec-1-en-4-ylsulfanyl propanoate
PubChem CID173011429
Molecular FormulaC16H30O2S
Molecular Weight286.48 g/mol
Exact Mass286.20
IUPAC Nametridec-1-en-4-ylsulfanyl propanoate
SMILESC=CCC(CCCCCCCCC)SOC(=O)CC
InChIInChI=1S/C16H30O2S/c1-4-7-8-9-10-11-12-14-15(13-5-2)19-18-16(17)6-3/h5,15H,2,4,6-14H2,1,3H3
InChIKeyZBMJTQTXAPIVME-UHFFFAOYSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tridec-1-en-4-ylsulfanyl propanoate?
The IUPAC name of tridec-1-en-4-ylsulfanyl propanoate (CID 173011429) is tridec-1-en-4-ylsulfanyl propanoate.
What is the SMILES notation for tridec-1-en-4-ylsulfanyl propanoate?
The canonical SMILES for tridec-1-en-4-ylsulfanyl propanoate is C=CCC(CCCCCCCCC)SOC(=O)CC.
What is the InChIKey of tridec-1-en-4-ylsulfanyl propanoate?
The InChIKey is ZBMJTQTXAPIVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S/c1-4-7-8-9-10-11-12-14-15(13-5-2)19-18-16(17)6-3/h5,15H,2,4,6-14H2,1,3H3.
What are the key properties of tridec-1-en-4-ylsulfanyl propanoate?
tridec-1-en-4-ylsulfanyl propanoate has a molecular weight of 286.48 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridec-1-en-4-ylsulfanyl propanoate is sourced from PubChem (CID 173011429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).