methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate

C10H10Br2O2S — CID 81091387

IUPACmethyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
SMILESCOC(=O)C(Br)CSc1ccc(Br)cc1
InChIInChI=1S/C10H10Br2O2S/c1-14-10(13)9(12)6-15-8-4-2-7(11)3-5-8/h2-5,9H,6H2,1H3
InChIKeyAYDVQQKPUXHZES-UHFFFAOYSA-N
MW354.06 g/mol
LogP3.48
Rot. Bonds4

About methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate

methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate (PubChem CID 81091387) has the molecular formula C10H10Br2O2S and a molecular weight of 354.06 g/mol. Its IUPAC name is methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
PubChem CID81091387
Molecular FormulaC10H10Br2O2S
Molecular Weight354.06 g/mol
Exact Mass351.88
IUPAC Namemethyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate
SMILESCOC(=O)C(Br)CSc1ccc(Br)cc1
InChIInChI=1S/C10H10Br2O2S/c1-14-10(13)9(12)6-15-8-4-2-7(11)3-5-8/h2-5,9H,6H2,1H3
InChIKeyAYDVQQKPUXHZES-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.06
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
methyl 3-(4-amino-3-methylphenyl)sulfanyl-2-bromopropanoate
CID 81091832
methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
CID 81091420
methyl (2R)-3-(4-bromophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522481
methyl 2-bromo-3-(4-bromoanilino)propanoate
CID 103234415
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
methyl 2-bromo-3-pyridin-2-ylsulfanylpropanoate
CID 81091172
(2S)-1-(4-bromophenyl)sulfanylpropan-2-amine
CID 95457418
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate (CID 81091387) is methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate is COC(=O)C(Br)CSc1ccc(Br)cc1.
What is the InChIKey of methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate?
The InChIKey is AYDVQQKPUXHZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O2S/c1-14-10(13)9(12)6-15-8-4-2-7(11)3-5-8/h2-5,9H,6H2,1H3.
What are the key properties of methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate?
methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate has a molecular weight of 354.06 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(4-bromophenyl)sulfanylpropanoate is sourced from PubChem (CID 81091387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).