dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate

C19H19BrO4S — CID 102499030

IUPACdimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CC(Sc1ccc(Br)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H19BrO4S/c1-23-18(21)16(19(22)24-2)12-17(13-6-4-3-5-7-13)25-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3
InChIKeyMGOGKZXEDPIRKF-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.63
Rot. Bonds7

About dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate

dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate (PubChem CID 102499030) has the molecular formula C19H19BrO4S and a molecular weight of 423.33 g/mol. Its IUPAC name is dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate
PubChem CID102499030
Molecular FormulaC19H19BrO4S
Molecular Weight423.33 g/mol
Exact Mass422.02
IUPAC Namedimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CC(Sc1ccc(Br)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H19BrO4S/c1-23-18(21)16(19(22)24-2)12-17(13-6-4-3-5-7-13)25-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3
InChIKeyMGOGKZXEDPIRKF-UHFFFAOYSA-N
XLogP4.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioate
CID 122669135
2-[(4-Bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid
CID 139368389
Dimethyl 2-[(4-bromo-2-fluorophenyl)-(4-methylphenyl)sulfanylmethyl]propanedioate
CID 145184316
Methyl 2-(4-bromophenyl)-2-phenylsulfanylpent-4-enoate
CID 135006436
methyl (2R,3S)-2-formyl-3-phenyl-3-phenylsulfanylpropanoate
CID 135012045
Dimethyl 2-[(4-bromophenyl)sulfanyl-(2,3,6-trifluorophenyl)methyl]propanedioate
CID 71521320
Dimethyl 2-[2-(4-fluorophenyl)sulfanyl-2-phenylethyl]propanedioate
CID 102499031
5-[(1R,2S)-2-(2-bromophenyl)sulfanylcyclohexyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 102573436
Methyl 2-(4-bromophenyl)-2-phenylsulfanylacetate
CID 132493025
Methyl 2-[3-bromo-5-(2-methoxy-2-oxoethyl)benzo[b][1]benzothiepin-6-yl]acetate
CID 15598438
Methyl 2-[(4-bromophenyl)sulfanylmethyl]-5-phenylpentanoate
CID 18533131
Tert-butyl 2-benzyl-3-(4-bromophenyl)sulfanylpropanoate
CID 20693363

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate (CID 102499030) is dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate is COC(=O)C(CC(Sc1ccc(Br)cc1)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate?
The InChIKey is MGOGKZXEDPIRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4S/c1-23-18(21)16(19(22)24-2)12-17(13-6-4-3-5-7-13)25-15-10-8-14(20)9-11-15/h3-11,16-17H,12H2,1-2H3.
What are the key properties of dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate?
dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate has a molecular weight of 423.33 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-bromophenyl)sulfanyl-2-phenylethyl]propanedioate is sourced from PubChem (CID 102499030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).