methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate

C16H11BrCl2O2S — CID 22557205

IUPACmethyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(Sc2ccccc2Br)c(Cl)c1Cl
InChIInChI=1S/C16H11BrCl2O2S/c1-9(16(20)21-2)10-7-8-13(15(19)14(10)18)22-12-6-4-3-5-11(12)17/h3-8H,1H2,2H3
InChIKeyAXVONRMVTHNNCH-UHFFFAOYSA-N
MW418.14 g/mol
LogP6.09
Rot. Bonds4

About methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate

methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate (PubChem CID 22557205) has the molecular formula C16H11BrCl2O2S and a molecular weight of 418.14 g/mol. Its IUPAC name is methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate
PubChem CID22557205
Molecular FormulaC16H11BrCl2O2S
Molecular Weight418.14 g/mol
Exact Mass415.90
IUPAC Namemethyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(Sc2ccccc2Br)c(Cl)c1Cl
InChIInChI=1S/C16H11BrCl2O2S/c1-9(16(20)21-2)10-7-8-13(15(19)14(10)18)22-12-6-4-3-5-11(12)17/h3-8H,1H2,2H3
InChIKeyAXVONRMVTHNNCH-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.14
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoic acid
CID 22498576
2-(2-bromophenyl)sulfanyl-4-methoxybenzoic acid
CID 81308598
methyl (E)-2-(2-bromophenyl)sulfanyl-3-hydroxyprop-2-enoate
CID 54597815
8-[2-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 22557189
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
methyl 2-(2-bromophenyl)sulfanyl-2-methylpropanoate
CID 116854007
methyl 2-(2,3,4,5,6-pentachlorophenyl)prop-2-enoate
CID 174680844
methyl 2-[[(2-bromophenyl)sulfonylamino]-(4-chlorophenyl)methyl]prop-2-enoate
CID 101421926
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
1-bromo-2-(2-bromophenyl)sulfanyl-4-chlorobenzene
CID 177169783
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
methyl 2-(1H-indol-3-yl)prop-2-enoate
CID 116843224

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate?
The IUPAC name of methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate (CID 22557205) is methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate?
The canonical SMILES for methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate is C=C(C(=O)OC)c1ccc(Sc2ccccc2Br)c(Cl)c1Cl.
What is the InChIKey of methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate?
The InChIKey is AXVONRMVTHNNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl2O2S/c1-9(16(20)21-2)10-7-8-13(15(19)14(10)18)22-12-6-4-3-5-11(12)17/h3-8H,1H2,2H3.
What are the key properties of methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate?
methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate has a molecular weight of 418.14 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-bromophenyl)sulfanyl-2,3-dichlorophenyl]prop-2-enoate is sourced from PubChem (CID 22557205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).