ethyl 4-bromo-3-thiocyanatobenzoate

C10H8BrNO2S — CID 86767443

IUPACethyl 4-bromo-3-thiocyanatobenzoate
SMILESCCOC(=O)c1ccc(Br)c(SC#N)c1
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)7-3-4-8(11)9(5-7)15-6-12/h3-5H,2H2,1H3
InChIKeyMWKJXMRYBXYUFB-UHFFFAOYSA-N
MW286.15 g/mol
LogP3.20
Rot. Bonds3

About ethyl 4-bromo-3-thiocyanatobenzoate

ethyl 4-bromo-3-thiocyanatobenzoate (PubChem CID 86767443) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is ethyl 4-bromo-3-thiocyanatobenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-thiocyanatobenzoate
PubChem CID86767443
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Nameethyl 4-bromo-3-thiocyanatobenzoate
SMILESCCOC(=O)c1ccc(Br)c(SC#N)c1
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)7-3-4-8(11)9(5-7)15-6-12/h3-5H,2H2,1H3
InChIKeyMWKJXMRYBXYUFB-UHFFFAOYSA-N
XLogP3.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-3-(1-bromoethyl)benzoate
CID 174587875
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 3-bromo-4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43623865
ethyl 4-chloro-3-ethylsulfanylbenzoate
CID 91876324
ethyl 3-bromo-4-(methoxymethyl)benzoate
CID 81430155
ethyl 4-bromo-3-(1,2,4-triazol-4-yl)benzoate
CID 56737246
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-thiocyanatobenzoate?
The IUPAC name of ethyl 4-bromo-3-thiocyanatobenzoate (CID 86767443) is ethyl 4-bromo-3-thiocyanatobenzoate.
What is the SMILES notation for ethyl 4-bromo-3-thiocyanatobenzoate?
The canonical SMILES for ethyl 4-bromo-3-thiocyanatobenzoate is CCOC(=O)c1ccc(Br)c(SC#N)c1.
What is the InChIKey of ethyl 4-bromo-3-thiocyanatobenzoate?
The InChIKey is MWKJXMRYBXYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c1-2-14-10(13)7-3-4-8(11)9(5-7)15-6-12/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-bromo-3-thiocyanatobenzoate?
ethyl 4-bromo-3-thiocyanatobenzoate has a molecular weight of 286.15 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-thiocyanatobenzoate is sourced from PubChem (CID 86767443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).