methyl 2-bromo-6-methylsulfanylbenzoate

C9H9BrO2S — CID 91880735

IUPACmethyl 2-bromo-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(Br)cccc1SC
InChIInChI=1S/C9H9BrO2S/c1-12-9(11)8-6(10)4-3-5-7(8)13-2/h3-5H,1-2H3
InChIKeyJKVCLGSNLROSRN-UHFFFAOYSA-N
MW261.14 g/mol
LogP2.96
Rot. Bonds2

About methyl 2-bromo-6-methylsulfanylbenzoate

methyl 2-bromo-6-methylsulfanylbenzoate (PubChem CID 91880735) has the molecular formula C9H9BrO2S and a molecular weight of 261.14 g/mol. Its IUPAC name is methyl 2-bromo-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-methylsulfanylbenzoate
PubChem CID91880735
Molecular FormulaC9H9BrO2S
Molecular Weight261.14 g/mol
Exact Mass259.95
IUPAC Namemethyl 2-bromo-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(Br)cccc1SC
InChIInChI=1S/C9H9BrO2S/c1-12-9(11)8-6(10)4-3-5-7(8)13-2/h3-5H,1-2H3
InChIKeyJKVCLGSNLROSRN-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117470273
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
methyl 2-bromo-6-phenylbenzoate
CID 13352656
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
methyl 2-bromo-6-(2-chloropropanoyl)benzoate
CID 134648658
methyl 2-bromo-6-formamidobenzoate
CID 177168055
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
1-bromo-2-methoxy-3-methylsulfanylbenzene
CID 91880733

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-methylsulfanylbenzoate?
The IUPAC name of methyl 2-bromo-6-methylsulfanylbenzoate (CID 91880735) is methyl 2-bromo-6-methylsulfanylbenzoate.
What is the SMILES notation for methyl 2-bromo-6-methylsulfanylbenzoate?
The canonical SMILES for methyl 2-bromo-6-methylsulfanylbenzoate is COC(=O)c1c(Br)cccc1SC.
What is the InChIKey of methyl 2-bromo-6-methylsulfanylbenzoate?
The InChIKey is JKVCLGSNLROSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2S/c1-12-9(11)8-6(10)4-3-5-7(8)13-2/h3-5H,1-2H3.
What are the key properties of methyl 2-bromo-6-methylsulfanylbenzoate?
methyl 2-bromo-6-methylsulfanylbenzoate has a molecular weight of 261.14 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-methylsulfanylbenzoate is sourced from PubChem (CID 91880735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).