(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate

C16H14BrClO2S — CID 168914274

IUPAC(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate
SMILESCC(=O)OCc1cc(Cl)cc(SCc2ccccc2)c1Br
InChIInChI=1S/C16H14BrClO2S/c1-11(19)20-9-13-7-14(18)8-15(16(13)17)21-10-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyGMVQRGBRXGVGON-UHFFFAOYSA-N
MW385.71 g/mol
LogP5.46
Rot. Bonds5

About (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate

(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate (PubChem CID 168914274) has the molecular formula C16H14BrClO2S and a molecular weight of 385.71 g/mol. Its IUPAC name is (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate.

Molecular Properties

Compound Name(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate
PubChem CID168914274
Molecular FormulaC16H14BrClO2S
Molecular Weight385.71 g/mol
Exact Mass383.96
IUPAC Name(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate
SMILESCC(=O)OCc1cc(Cl)cc(SCc2ccccc2)c1Br
InChIInChI=1S/C16H14BrClO2S/c1-11(19)20-9-13-7-14(18)8-15(16(13)17)21-10-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyGMVQRGBRXGVGON-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.71
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate
CID 163369029
benzyl acetate
CID 8785
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
[5-(acetyloxymethyl)-3-bromo-2,4-dimethylphenyl]methyl acetate
CID 86673308
(2-sulfanylphenyl)methyl acetate
CID 118370744
benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
(5-chloro-2-ethynylphenyl)methyl acetate
CID 159281899
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
benzyl acetate;formonitrile
CID 175329925
(4-benzylsulfanylphenyl) acetate
CID 18982368

Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate?
The IUPAC name of (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate (CID 168914274) is (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate.
What is the SMILES notation for (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate?
The canonical SMILES for (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate is CC(=O)OCc1cc(Cl)cc(SCc2ccccc2)c1Br.
What is the InChIKey of (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate?
The InChIKey is GMVQRGBRXGVGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO2S/c1-11(19)20-9-13-7-14(18)8-15(16(13)17)21-10-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3.
What are the key properties of (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate?
(3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate has a molecular weight of 385.71 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfanyl-2-bromo-5-chlorophenyl)methyl acetate is sourced from PubChem (CID 168914274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).