methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate

C17H30IN3O3S2 — CID 144791025

IUPACmethyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate
SMILESCOC(=O)CCSCCCCCCCCCc1cn(CCOSI)nn1
InChIInChI=1S/C17H30IN3O3S2/c1-23-17(22)10-14-25-13-8-6-4-2-3-5-7-9-16-15-21(20-19-16)11-12-24-26-18/h15H,2-14H2,1H3
InChIKeyKSVNRYRICZOCIN-UHFFFAOYSA-N
MW515.48 g/mol
LogP4.86
Rot. Bonds17

About methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate

methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate (PubChem CID 144791025) has the molecular formula C17H30IN3O3S2 and a molecular weight of 515.48 g/mol. Its IUPAC name is methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate
PubChem CID144791025
Molecular FormulaC17H30IN3O3S2
Molecular Weight515.48 g/mol
Exact Mass515.08
IUPAC Namemethyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate
SMILESCOC(=O)CCSCCCCCCCCCc1cn(CCOSI)nn1
InChIInChI=1S/C17H30IN3O3S2/c1-23-17(22)10-14-25-13-8-6-4-2-3-5-7-9-16-15-21(20-19-16)11-12-24-26-18/h15H,2-14H2,1H3
InChIKeyKSVNRYRICZOCIN-UHFFFAOYSA-N
XLogP4.86
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate?
The IUPAC name of methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate (CID 144791025) is methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate is COC(=O)CCSCCCCCCCCCc1cn(CCOSI)nn1.
What is the InChIKey of methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate?
The InChIKey is KSVNRYRICZOCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30IN3O3S2/c1-23-17(22)10-14-25-13-8-6-4-2-3-5-7-9-16-15-21(20-19-16)11-12-24-26-18/h15H,2-14H2,1H3.
What are the key properties of methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate?
methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate has a molecular weight of 515.48 g/mol, XLogP of 4.86, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[9-[1-(2-iodosulfanyloxyethyl)triazol-4-yl]nonylsulfanyl]propanoate is sourced from PubChem (CID 144791025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).