methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate

C13H11BrO2S2 — CID 70983898

IUPACmethyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C13H11BrO2S2/c1-16-12(15)11-7-10(13(17-2)18-11)8-4-3-5-9(14)6-8/h3-7H,1-2H3
InChIKeyKKHPEWSHRLKYBP-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.69
Rot. Bonds3

About methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate

methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 70983898) has the molecular formula C13H11BrO2S2 and a molecular weight of 343.27 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate
PubChem CID70983898
Molecular FormulaC13H11BrO2S2
Molecular Weight343.27 g/mol
Exact Mass341.94
IUPAC Namemethyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(Br)c2)c(SC)s1
InChIInChI=1S/C13H11BrO2S2/c1-16-12(15)11-7-10(13(17-2)18-11)8-4-3-5-9(14)6-8/h3-7H,1-2H3
InChIKeyKKHPEWSHRLKYBP-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate (CID 70983898) is methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate is COC(=O)c1cc(-c2cccc(Br)c2)c(SC)s1.
What is the InChIKey of methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is KKHPEWSHRLKYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S2/c1-16-12(15)11-7-10(13(17-2)18-11)8-4-3-5-9(14)6-8/h3-7H,1-2H3.
What are the key properties of methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate?
methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 343.27 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 70983898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).