methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate

C11H10BrNO2S — CID 134640257

IUPACmethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)c(S)cc1C#N
InChIInChI=1S/C11H10BrNO2S/c1-15-11(14)4-7-2-8(5-12)10(16)3-9(7)6-13/h2-3,16H,4-5H2,1H3
InChIKeyLTQCWMPSFJOCOF-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate

methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate (PubChem CID 134640257) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
PubChem CID134640257
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Namemethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)c(S)cc1C#N
InChIInChI=1S/C11H10BrNO2S/c1-15-11(14)4-7-2-8(5-12)10(16)3-9(7)6-13/h2-3,16H,4-5H2,1H3
InChIKeyLTQCWMPSFJOCOF-UHFFFAOYSA-N
XLogP2.46
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134652890
ethyl 2-[5-(bromomethyl)-4-cyano-2-sulfanylphenyl]acetate
CID 134655010
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305
methyl 2-(2-cyano-4,5-dihydroxyphenyl)acetate
CID 131304659
methyl 2-[5-(aminomethyl)-4-bromo-2-cyanophenyl]acetate
CID 134658085
methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
methyl 2-[5-(aminomethyl)-2-cyano-4-methoxyphenyl]acetate
CID 134640501
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-(4-cyano-2,5-difluorophenyl)acetate
CID 86694454
methyl 2-(2-bromo-4-cyano-5-fluorophenyl)acetate
CID 131256038
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
The IUPAC name of methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate (CID 134640257) is methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate is COC(=O)Cc1cc(CBr)c(S)cc1C#N.
What is the InChIKey of methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
The InChIKey is LTQCWMPSFJOCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-15-11(14)4-7-2-8(5-12)10(16)3-9(7)6-13/h2-3,16H,4-5H2,1H3.
What are the key properties of methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate?
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate has a molecular weight of 300.18 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate is sourced from PubChem (CID 134640257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).