tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide

C9H17BrN2O2S — CID 175370772

IUPACtert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)C(S)N1C=NCC1
InChIInChI=1S/C9H16N2O2S.BrH/c1-9(2,3)13-8(12)7(14)11-5-4-10-6-11;/h6-7,14H,4-5H2,1-3H3;1H
InChIKeyMJUPVGKFEFMIOS-UHFFFAOYSA-N
MW297.22 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide

tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide (PubChem CID 175370772) has the molecular formula C9H17BrN2O2S and a molecular weight of 297.22 g/mol. Its IUPAC name is tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide.

Molecular Properties

Compound Nametert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide
PubChem CID175370772
Molecular FormulaC9H17BrN2O2S
Molecular Weight297.22 g/mol
Exact Mass296.02
IUPAC Nametert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)C(S)N1C=NCC1
InChIInChI=1S/C9H16N2O2S.BrH/c1-9(2,3)13-8(12)7(14)11-5-4-10-6-11;/h6-7,14H,4-5H2,1-3H3;1H
InChIKeyMJUPVGKFEFMIOS-UHFFFAOYSA-N
XLogP1.51
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
The IUPAC name of tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide (CID 175370772) is tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide.
What is the SMILES notation for tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
The canonical SMILES for tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide is Br.CC(C)(C)OC(=O)C(S)N1C=NCC1.
What is the InChIKey of tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
The InChIKey is MJUPVGKFEFMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S.BrH/c1-9(2,3)13-8(12)7(14)11-5-4-10-6-11;/h6-7,14H,4-5H2,1-3H3;1H.
What are the key properties of tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide?
tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide has a molecular weight of 297.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,5-dihydroimidazol-1-yl)-2-sulfanylacetate;hydrobromide is sourced from PubChem (CID 175370772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).