tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate

C14H18N2O4S2 — CID 90953748

IUPACtert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=S)[nH]c2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C14H18N2O4S2/c1-14(2,3)20-12(17)8-16-11-6-5-9(22(4,18)19)7-10(11)15-13(16)21/h5-7H,8H2,1-4H3,(H,15,21)
InChIKeyHEEMZZGOXCZWPX-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate

tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate (PubChem CID 90953748) has the molecular formula C14H18N2O4S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
PubChem CID90953748
Molecular FormulaC14H18N2O4S2
Molecular Weight342.44 g/mol
Exact Mass342.07
IUPAC Nametert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1c(=S)[nH]c2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C14H18N2O4S2/c1-14(2,3)20-12(17)8-16-11-6-5-9(22(4,18)19)7-10(11)15-13(16)21/h5-7H,8H2,1-4H3,(H,15,21)
InChIKeyHEEMZZGOXCZWPX-UHFFFAOYSA-N
XLogP2.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate (CID 90953748) is tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1c(=S)[nH]c2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
The InChIKey is HEEMZZGOXCZWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S2/c1-14(2,3)20-12(17)8-16-11-6-5-9(22(4,18)19)7-10(11)15-13(16)21/h5-7H,8H2,1-4H3,(H,15,21).
What are the key properties of tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate?
tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate has a molecular weight of 342.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate is sourced from PubChem (CID 90953748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).