ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole

C11H23N3O3S — CID 144977266

IUPACethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole
SMILESCC.Cc1cn(CCOCCOCCOS)nn1
InChIInChI=1S/C9H17N3O3S.C2H6/c1-9-8-12(11-10-9)2-3-13-4-5-14-6-7-15-16;1-2/h8,16H,2-7H2,1H3;1-2H3
InChIKeyPBRLOTLIWIBZOR-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.51
Rot. Bonds9

About ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole

ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole (PubChem CID 144977266) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole.

Molecular Properties

Compound Nameethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole
PubChem CID144977266
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Nameethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole
SMILESCC.Cc1cn(CCOCCOCCOS)nn1
InChIInChI=1S/C9H17N3O3S.C2H6/c1-9-8-12(11-10-9)2-3-13-4-5-14-6-7-15-16;1-2/h8,16H,2-7H2,1H3;1-2H3
InChIKeyPBRLOTLIWIBZOR-UHFFFAOYSA-N
XLogP1.51
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyltriazole
CID 156729649
ethane;2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 176965815
ethane;4-methyl-1-(2-propoxyethyl)triazole
CID 156729462
N-methyl-2-[2-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155582503
ethane;6-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethylamino]hexan-1-ol
CID 177359615
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171587033
2-[2-[2-[bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine;2-[2-[2-[bis[2-[2-[2-[2-(4-methyltriazol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethanamine
CID 167608217
methyl-[5-[2-(4-methyltriazol-1-yl)ethoxy]-2-oxopentyl]phosphinic acid
CID 161061411
4-methyl-1-propyltriazole
CID 59256869
2-(4-methyltriazol-1-yl)ethanol
CID 66634666
2-[2-[2-(4-tert-butyltriazol-1-yl)ethoxy]ethoxy]ethanol;ethane
CID 171646885
[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 63684971

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole?
The IUPAC name of ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole (CID 144977266) is ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole.
What is the SMILES notation for ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole?
The canonical SMILES for ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole is CC.Cc1cn(CCOCCOCCOS)nn1.
What is the InChIKey of ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole?
The InChIKey is PBRLOTLIWIBZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3S.C2H6/c1-9-8-12(11-10-9)2-3-13-4-5-14-6-7-15-16;1-2/h8,16H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole?
ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole has a molecular weight of 277.39 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[2-[2-(2-sulfanyloxyethoxy)ethoxy]ethyl]triazole is sourced from PubChem (CID 144977266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).