methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate

C17H17BrO2S — CID 102765801

IUPACmethyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCc2cccc(C)c2)c(Br)c1
InChIInChI=1S/C17H17BrO2S/c1-12-4-3-5-13(8-12)10-21-11-15-7-6-14(9-16(15)18)17(19)20-2/h3-9H,10-11H2,1-2H3
InChIKeyPSIWCJPXBISXFW-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.98
Rot. Bonds5

About methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate

methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate (PubChem CID 102765801) has the molecular formula C17H17BrO2S and a molecular weight of 365.29 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
PubChem CID102765801
Molecular FormulaC17H17BrO2S
Molecular Weight365.29 g/mol
Exact Mass364.01
IUPAC Namemethyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSCc2cccc(C)c2)c(Br)c1
InChIInChI=1S/C17H17BrO2S/c1-12-4-3-5-13(8-12)10-21-11-15-7-6-14(9-16(15)18)17(19)20-2/h3-9H,10-11H2,1-2H3
InChIKeyPSIWCJPXBISXFW-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-(ethylsulfanylmethyl)benzoate
CID 102765689
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-bromo-4-(2-methylsulfonylethylsulfanylmethyl)benzoate
CID 102765821
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-[[2-(3-methylphenyl)acetyl]amino]benzoate
CID 6466904
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
CID 102766713
methyl 4-bromo-3-hydroxybenzoate;methyl 4-bromo-3-[2-(3-methylphenyl)ethoxy]benzoate
CID 67076564
methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
CID 102766635

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate (CID 102765801) is methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate is COC(=O)c1ccc(CSCc2cccc(C)c2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate?
The InChIKey is PSIWCJPXBISXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2S/c1-12-4-3-5-13(8-12)10-21-11-15-7-6-14(9-16(15)18)17(19)20-2/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate?
methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate has a molecular weight of 365.29 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3-methylphenyl)methylsulfanylmethyl]benzoate is sourced from PubChem (CID 102765801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).