tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate

C28H35BrN4O4S2 — CID 160996724

IUPACtert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=S)[nH]c2ccccc21.CC(C)(C)OC(=O)Cn1c(SCCBr)nc2ccccc21
InChIInChI=1S/C15H19BrN2O2S.C13H16N2O2S/c1-15(2,3)20-13(19)10-18-12-7-5-4-6-11(12)17-14(18)21-9-8-16;1-13(2,3)17-11(16)8-15-10-7-5-4-6-9(10)14-12(15)18/h4-7H,8-10H2,1-3H3;4-7H,8H2,1-3H3,(H,14,18)
InChIKeyTVIPLJZODPCURL-UHFFFAOYSA-N
MW635.65 g/mol
LogP6.91
Rot. Bonds7

About tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate

tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate (PubChem CID 160996724) has the molecular formula C28H35BrN4O4S2 and a molecular weight of 635.65 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
PubChem CID160996724
Molecular FormulaC28H35BrN4O4S2
Molecular Weight635.65 g/mol
Exact Mass634.13
IUPAC Nametert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=S)[nH]c2ccccc21.CC(C)(C)OC(=O)Cn1c(SCCBr)nc2ccccc21
InChIInChI=1S/C15H19BrN2O2S.C13H16N2O2S/c1-15(2,3)20-13(19)10-18-12-7-5-4-6-11(12)17-14(18)21-9-8-16;1-13(2,3)17-11(16)8-15-10-7-5-4-6-9(10)14-12(15)18/h4-7H,8-10H2,1-3H3;4-7H,8H2,1-3H3,(H,14,18)
InChIKeyTVIPLJZODPCURL-UHFFFAOYSA-N
XLogP6.91
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
CID 69318913
tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 140526431
tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
CID 91553576
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 91415654
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
CID 140526436
tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 90953748
methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate
CID 140526455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate (CID 160996724) is tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(=S)[nH]c2ccccc21.CC(C)(C)OC(=O)Cn1c(SCCBr)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The InChIKey is TVIPLJZODPCURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S.C13H16N2O2S/c1-15(2,3)20-13(19)10-18-12-7-5-4-6-11(12)17-14(18)21-9-8-16;1-13(2,3)17-11(16)8-15-10-7-5-4-6-9(10)14-12(15)18/h4-7H,8-10H2,1-3H3;4-7H,8H2,1-3H3,(H,14,18).
What are the key properties of tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate has a molecular weight of 635.65 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate is sourced from PubChem (CID 160996724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).