ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate

C15H12BrNO2S — CID 13084267

IUPACethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate
SMILESCCOC(=O)CN1C(=S)c2cccc3c(Br)ccc1c23
InChIInChI=1S/C15H12BrNO2S/c1-2-19-13(18)8-17-12-7-6-11(16)9-4-3-5-10(14(9)12)15(17)20/h3-7H,2,8H2,1H3
InChIKeyKGZKBMCHECHZSX-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.66
Rot. Bonds3

About ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate

ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate (PubChem CID 13084267) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate
PubChem CID13084267
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Nameethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate
SMILESCCOC(=O)CN1C(=S)c2cccc3c(Br)ccc1c23
InChIInChI=1S/C15H12BrNO2S/c1-2-19-13(18)8-17-12-7-6-11(16)9-4-3-5-10(14(9)12)15(17)20/h3-7H,2,8H2,1H3
InChIKeyKGZKBMCHECHZSX-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
CID 13084261
1-ethyl-2-sulfanylidenebenzo[cd]indole-6-sulfonic acid
CID 23391520
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
CID 63896840
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
CID 70405514
ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730341
2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
CID 101269031
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
CID 8520403
1-bromonaphthalene;ethyl acetate
CID 174701455
ethyl 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetate
CID 15744738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate?
The IUPAC name of ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate (CID 13084267) is ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate?
The canonical SMILES for ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate is CCOC(=O)CN1C(=S)c2cccc3c(Br)ccc1c23.
What is the InChIKey of ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate?
The InChIKey is KGZKBMCHECHZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c1-2-19-13(18)8-17-12-7-6-11(16)9-4-3-5-10(14(9)12)15(17)20/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate?
ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate has a molecular weight of 350.24 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-2-sulfanylidenebenzo[cd]indol-1-yl)acetate is sourced from PubChem (CID 13084267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).