methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate

C9H10BrNO2S — CID 143055356

IUPACmethyl 3-(bromomethyl)-5-(sulfanylamino)benzoate
SMILESCOC(=O)c1cc(CBr)cc(NS)c1
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)7-2-6(5-10)3-8(4-7)11-14/h2-4,11,14H,5H2,1H3
InChIKeyUWBPLNZPQDVKRQ-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.62
Rot. Bonds3

About methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate

methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate (PubChem CID 143055356) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-5-(sulfanylamino)benzoate
PubChem CID143055356
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Namemethyl 3-(bromomethyl)-5-(sulfanylamino)benzoate
SMILESCOC(=O)c1cc(CBr)cc(NS)c1
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)7-2-6(5-10)3-8(4-7)11-14/h2-4,11,14H,5H2,1H3
InChIKeyUWBPLNZPQDVKRQ-UHFFFAOYSA-N
XLogP2.62
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

CID 153352095
CID 153352095
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134648734
methyl 3-(bromomethyl)-5-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]benzoate
CID 155704641
ethane;methyl 3-(difluoromethoxymethyl)-5-methylbenzoate
CID 176956995
bromoethane;dimethyl 5-hydroxybenzene-1,3-dicarboxylate
CID 175420883
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate?
The IUPAC name of methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate (CID 143055356) is methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate?
The canonical SMILES for methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate is COC(=O)c1cc(CBr)cc(NS)c1.
What is the InChIKey of methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate?
The InChIKey is UWBPLNZPQDVKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-13-9(12)7-2-6(5-10)3-8(4-7)11-14/h2-4,11,14H,5H2,1H3.
What are the key properties of methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate?
methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate has a molecular weight of 276.16 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-5-(sulfanylamino)benzoate is sourced from PubChem (CID 143055356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).