ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide

C17H23BrN2O3S — CID 90678790

IUPACethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccc(OCCCCSc2nccn2C)cc1
InChIInChI=1S/C17H22N2O3S.BrH/c1-3-21-16(20)14-6-8-15(9-7-14)22-12-4-5-13-23-17-18-10-11-19(17)2;/h6-11H,3-5,12-13H2,1-2H3;1H
InChIKeyRVGRIXSJNMFJAJ-UHFFFAOYSA-N
MW415.35 g/mol
LogP4.13
Rot. Bonds9

About ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide

ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide (PubChem CID 90678790) has the molecular formula C17H23BrN2O3S and a molecular weight of 415.35 g/mol. Its IUPAC name is ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide.

Molecular Properties

Compound Nameethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide
PubChem CID90678790
Molecular FormulaC17H23BrN2O3S
Molecular Weight415.35 g/mol
Exact Mass414.06
IUPAC Nameethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide
SMILESBr.CCOC(=O)c1ccc(OCCCCSc2nccn2C)cc1
InChIInChI=1S/C17H22N2O3S.BrH/c1-3-21-16(20)14-6-8-15(9-7-14)22-12-4-5-13-23-17-18-10-11-19(17)2;/h6-11H,3-5,12-13H2,1-2H3;1H
InChIKeyRVGRIXSJNMFJAJ-UHFFFAOYSA-N
XLogP4.13
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide?
The IUPAC name of ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide (CID 90678790) is ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide.
What is the SMILES notation for ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide?
The canonical SMILES for ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide is Br.CCOC(=O)c1ccc(OCCCCSc2nccn2C)cc1.
What is the InChIKey of ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide?
The InChIKey is RVGRIXSJNMFJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S.BrH/c1-3-21-16(20)14-6-8-15(9-7-14)22-12-4-5-13-23-17-18-10-11-19(17)2;/h6-11H,3-5,12-13H2,1-2H3;1H.
What are the key properties of ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide?
ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide has a molecular weight of 415.35 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1-methylimidazol-2-yl)sulfanylbutoxy]benzoate;hydrobromide is sourced from PubChem (CID 90678790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).