ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate

C12H13BrN2O2S — CID 65347476

IUPACethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
SMILESCCOC(=O)C(C)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O2S/c1-3-17-11(16)7(2)15-10-6-8(13)4-5-9(10)14-12(15)18/h4-7H,3H2,1-2H3,(H,14,18)
InChIKeyWPXHZRVJNVJOPB-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.59
Rot. Bonds3

About ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate

ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate (PubChem CID 65347476) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
PubChem CID65347476
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Nameethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
SMILESCCOC(=O)C(C)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O2S/c1-3-17-11(16)7(2)15-10-6-8(13)4-5-9(10)14-12(15)18/h4-7H,3H2,1-2H3,(H,14,18)
InChIKeyWPXHZRVJNVJOPB-UHFFFAOYSA-N
XLogP3.59
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The IUPAC name of ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate (CID 65347476) is ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate is CCOC(=O)C(C)n1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The InChIKey is WPXHZRVJNVJOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-3-17-11(16)7(2)15-10-6-8(13)4-5-9(10)14-12(15)18/h4-7H,3H2,1-2H3,(H,14,18).
What are the key properties of ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate has a molecular weight of 329.22 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate is sourced from PubChem (CID 65347476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).