methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate

C16H14BrClO3S — CID 67107573

IUPACmethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
SMILESCOC(=O)c1c(CSc2cccc(Cl)c2)ccc(Br)c1OC
InChIInChI=1S/C16H14BrClO3S/c1-20-15-13(17)7-6-10(14(15)16(19)21-2)9-22-12-5-3-4-11(18)8-12/h3-8H,9H2,1-2H3
InChIKeyXQPHOINHWRPPDJ-UHFFFAOYSA-N
MW401.71 g/mol
LogP5.19
Rot. Bonds5

About methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate

methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate (PubChem CID 67107573) has the molecular formula C16H14BrClO3S and a molecular weight of 401.71 g/mol. Its IUPAC name is methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
PubChem CID67107573
Molecular FormulaC16H14BrClO3S
Molecular Weight401.71 g/mol
Exact Mass399.95
IUPAC Namemethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
SMILESCOC(=O)c1c(CSc2cccc(Cl)c2)ccc(Br)c1OC
InChIInChI=1S/C16H14BrClO3S/c1-20-15-13(17)7-6-10(14(15)16(19)21-2)9-22-12-5-3-4-11(18)8-12/h3-8H,9H2,1-2H3
InChIKeyXQPHOINHWRPPDJ-UHFFFAOYSA-N
XLogP5.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.71
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 67107689
ethyl 3-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
CID 174818968
methyl 6-[(3-chlorophenyl)sulfanylmethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoate
CID 156779976
methyl 3-bromo-6-[(2-chlorophenyl)sulfinylmethyl]-2-methoxybenzoate
CID 129084266
methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
CID 104825676
3-chloro-4-[(3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 102670308
N-[[3-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]methyl]ethanamine
CID 64633313
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635
(4-bromo-3-methoxy-2-methoxycarbonylphenyl)-(2-chlorophenyl)methanesulfonic acid
CID 174655447
ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
CID 129084123
methyl 3-bromo-6-[(2-bromo-4-fluorophenyl)sulfonylmethyl]-2-methoxybenzoate
CID 66685956
methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate (CID 67107573) is methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate is COC(=O)c1c(CSc2cccc(Cl)c2)ccc(Br)c1OC.
What is the InChIKey of methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The InChIKey is XQPHOINHWRPPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3S/c1-20-15-13(17)7-6-10(14(15)16(19)21-2)9-22-12-5-3-4-11(18)8-12/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate has a molecular weight of 401.71 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate is sourced from PubChem (CID 67107573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).