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

C17H16BrClO3S — CID 67107689

IUPACethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
SMILESCCOC(=O)c1c(CSc2cccc(Cl)c2)ccc(Br)c1OC
InChIInChI=1S/C17H16BrClO3S/c1-3-22-17(20)15-11(7-8-14(18)16(15)21-2)10-23-13-6-4-5-12(19)9-13/h4-9H,3,10H2,1-2H3
InChIKeyKQHLBHFYKIRGAJ-UHFFFAOYSA-N
MW415.74 g/mol
LogP5.58
Rot. Bonds6

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

ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate (PubChem CID 67107689) has the molecular formula C17H16BrClO3S and a molecular weight of 415.74 g/mol. Its IUPAC name is ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
PubChem CID67107689
Molecular FormulaC17H16BrClO3S
Molecular Weight415.74 g/mol
Exact Mass413.97
IUPAC Nameethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate
SMILESCCOC(=O)c1c(CSc2cccc(Cl)c2)ccc(Br)c1OC
InChIInChI=1S/C17H16BrClO3S/c1-3-22-17(20)15-11(7-8-14(18)16(15)21-2)10-23-13-6-4-5-12(19)9-13/h4-9H,3,10H2,1-2H3
InChIKeyKQHLBHFYKIRGAJ-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.74
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The IUPAC name of ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate (CID 67107689) is ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate.
What is the SMILES notation for ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The canonical SMILES for ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate is CCOC(=O)c1c(CSc2cccc(Cl)c2)ccc(Br)c1OC.
What is the InChIKey of ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
The InChIKey is KQHLBHFYKIRGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO3S/c1-3-22-17(20)15-11(7-8-14(18)16(15)21-2)10-23-13-6-4-5-12(19)9-13/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate?
ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate has a molecular weight of 415.74 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6-[(3-chlorophenyl)sulfanylmethyl]-2-methoxybenzoate is sourced from PubChem (CID 67107689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).