dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate

C12H11BrO4S — CID 134340625

IUPACdimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(/Sc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C12H11BrO4S/c1-16-11(14)7-10(12(15)17-2)18-9-5-3-8(13)4-6-9/h3-7H,1-2H3/b10-7+
InChIKeyUVNJCTMDUUTOMV-JXMROGBWSA-N
MW331.19 g/mol
LogP2.77
Rot. Bonds4

About dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate

dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate (PubChem CID 134340625) has the molecular formula C12H11BrO4S and a molecular weight of 331.19 g/mol. Its IUPAC name is dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
PubChem CID134340625
Molecular FormulaC12H11BrO4S
Molecular Weight331.19 g/mol
Exact Mass329.96
IUPAC Namedimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(/Sc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C12H11BrO4S/c1-16-11(14)7-10(12(15)17-2)18-9-5-3-8(13)4-6-9/h3-7H,1-2H3/b10-7+
InChIKeyUVNJCTMDUUTOMV-JXMROGBWSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
dimethyl (E)-2-naphthalen-2-ylsulfanylbut-2-enedioate
CID 24808866
methyl (Z)-3-bromo-2-phenylsulfanylprop-2-enoate
CID 135016618
methyl (Z)-2-(4-aminophenyl)sulfanylbut-2-enoate
CID 70322833
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
CID 134695051
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
dimethyl 2-(4-chloro-2,5-dimethylphenyl)sulfanylbut-2-enedioate
CID 2826077
methyl (E)-2,3-bis(phenylsulfanyl)prop-2-enoate
CID 67544521
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
CID 102211494
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate (CID 134340625) is dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate is COC(=O)/C=C(/Sc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate?
The InChIKey is UVNJCTMDUUTOMV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11BrO4S/c1-16-11(14)7-10(12(15)17-2)18-9-5-3-8(13)4-6-9/h3-7H,1-2H3/b10-7+.
What are the key properties of dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate?
dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate has a molecular weight of 331.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-bromophenyl)sulfanylbut-2-enedioate is sourced from PubChem (CID 134340625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).