cyclobutyl 2-bromo-5-sulfanylbenzoate

C11H11BrO2S — CID 107018716

IUPACcyclobutyl 2-bromo-5-sulfanylbenzoate
SMILESO=C(OC1CCC1)c1cc(S)ccc1Br
InChIInChI=1S/C11H11BrO2S/c12-10-5-4-8(15)6-9(10)11(13)14-7-2-1-3-7/h4-7,15H,1-3H2
InChIKeyWBPDMJZECPTIFV-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.45
Rot. Bonds2

About cyclobutyl 2-bromo-5-sulfanylbenzoate

cyclobutyl 2-bromo-5-sulfanylbenzoate (PubChem CID 107018716) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is cyclobutyl 2-bromo-5-sulfanylbenzoate.

Molecular Properties

Compound Namecyclobutyl 2-bromo-5-sulfanylbenzoate
PubChem CID107018716
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Namecyclobutyl 2-bromo-5-sulfanylbenzoate
SMILESO=C(OC1CCC1)c1cc(S)ccc1Br
InChIInChI=1S/C11H11BrO2S/c12-10-5-4-8(15)6-9(10)11(13)14-7-2-1-3-7/h4-7,15H,1-3H2
InChIKeyWBPDMJZECPTIFV-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-methoxycyclohexyl) 2-fluoro-5-sulfanylbenzoate
CID 107018803
cyclobutyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814934
cyclobutyl 2-amino-3-bromobenzoate
CID 63113137
2-bromo-N-cyclohexyl-N-ethyl-5-sulfanylbenzamide
CID 107020962
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
2-bromo-N-(cyclobutylmethyl)-N-ethyl-5-sulfanylbenzamide
CID 107402633
oxan-4-yl 2-bromo-5-sulfamoylbenzoate
CID 65382092
2-bromo-N-cyclopentyl-N-(2-methylpropyl)-5-sulfanylbenzamide
CID 107032458
1-(2-bromo-5-sulfanylbenzoyl)piperidine-4-carboxamide
CID 107020826
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-bromo-5-sulfanylbenzoate?
The IUPAC name of cyclobutyl 2-bromo-5-sulfanylbenzoate (CID 107018716) is cyclobutyl 2-bromo-5-sulfanylbenzoate.
What is the SMILES notation for cyclobutyl 2-bromo-5-sulfanylbenzoate?
The canonical SMILES for cyclobutyl 2-bromo-5-sulfanylbenzoate is O=C(OC1CCC1)c1cc(S)ccc1Br.
What is the InChIKey of cyclobutyl 2-bromo-5-sulfanylbenzoate?
The InChIKey is WBPDMJZECPTIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2S/c12-10-5-4-8(15)6-9(10)11(13)14-7-2-1-3-7/h4-7,15H,1-3H2.
What are the key properties of cyclobutyl 2-bromo-5-sulfanylbenzoate?
cyclobutyl 2-bromo-5-sulfanylbenzoate has a molecular weight of 287.18 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-bromo-5-sulfanylbenzoate is sourced from PubChem (CID 107018716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).