methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate

C10H8BrNO2S — CID 134646019

IUPACmethyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)c(C#N)c(CBr)c1
InChIInChI=1S/C10H8BrNO2S/c1-14-10(13)6-2-7(4-11)8(5-12)9(15)3-6/h2-3,15H,4H2,1H3
InChIKeyMEZPSWIUZMRWJR-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.53
Rot. Bonds2

About methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate

methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate (PubChem CID 134646019) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
PubChem CID134646019
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Namemethyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate
SMILESCOC(=O)c1cc(S)c(C#N)c(CBr)c1
InChIInChI=1S/C10H8BrNO2S/c1-14-10(13)6-2-7(4-11)8(5-12)9(15)3-6/h2-3,15H,4H2,1H3
InChIKeyMEZPSWIUZMRWJR-UHFFFAOYSA-N
XLogP2.53
TPSA50.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.53
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

methyl 2-(bromomethyl)-5-cyano-4-sulfanylbenzoate
CID 134646010
methyl 2-(bromomethyl)-4-cyano-6-sulfanylbenzoate
CID 134646008
methyl 3-(bromomethyl)-2-cyano-5-(trifluoromethyl)benzoate
CID 134645924
ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
methyl 4-cyano-3-fluoro-5-(hydroxymethyl)benzoate
CID 131530370
methyl 2-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134640257
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
methyl 4-(bromomethyl)-5-cyano-2-(trifluoromethyl)benzoate
CID 134646065
2-[3-(bromomethyl)-2-cyano-5-sulfanylphenyl]acetic acid
CID 134640264

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate?
The IUPAC name of methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate (CID 134646019) is methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate is COC(=O)c1cc(S)c(C#N)c(CBr)c1.
What is the InChIKey of methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate?
The InChIKey is MEZPSWIUZMRWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c1-14-10(13)6-2-7(4-11)8(5-12)9(15)3-6/h2-3,15H,4H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate?
methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate has a molecular weight of 286.15 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-4-cyano-5-sulfanylbenzoate is sourced from PubChem (CID 134646019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).