methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate

C11H8Br2O3S — CID 11463115

IUPACmethyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate
SMILESCOC(=O)/C(Br)=C(/Br)C(=O)Sc1ccccc1
InChIInChI=1S/C11H8Br2O3S/c1-16-10(14)8(12)9(13)11(15)17-7-5-3-2-4-6-7/h2-6H,1H3/b9-8-
InChIKeySIFXQKQNDUVMJR-HJWRWDBZSA-N
MW380.06 g/mol
LogP3.48
Rot. Bonds3

About methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate

methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate (PubChem CID 11463115) has the molecular formula C11H8Br2O3S and a molecular weight of 380.06 g/mol. Its IUPAC name is methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate
PubChem CID11463115
Molecular FormulaC11H8Br2O3S
Molecular Weight380.06 g/mol
Exact Mass377.86
IUPAC Namemethyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate
SMILESCOC(=O)/C(Br)=C(/Br)C(=O)Sc1ccccc1
InChIInChI=1S/C11H8Br2O3S/c1-16-10(14)8(12)9(13)11(15)17-7-5-3-2-4-6-7/h2-6H,1H3/b9-8-
InChIKeySIFXQKQNDUVMJR-HJWRWDBZSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.06
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,4E)-5-hydroxy-2-phenylsulfanylpenta-2,4-dienoate
CID 14373064
3-(Phenylthio)-2(5H)-furanone
CID 341958
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
Ethyl 2-bromo-2-fluoro-2-phenylsulfanylacetate
CID 13594878
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
2-Butenoic acid, 3-(phenylthio)-, ethyl ester
CID 5373094
Dimethyl 2-(phenylthio)fumarate
CID 13075156
Methyl 4-methyl-2-phenylsulfanylpenta-2,3-dienoate
CID 14902349
Methyl 3-(phenylsulfanyl)prop-2-enoate
CID 10774188
4-(Phenylthio)-2(5H)-furanone
CID 10997856
Methyl 2-(phenylsulfanyl)prop-2-enoate
CID 15570459
methyl (E)-3-(4-fluorophenyl)sulfanylpent-2-enoate
CID 121001695

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate?
The IUPAC name of methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate (CID 11463115) is methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate.
What is the SMILES notation for methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate?
The canonical SMILES for methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate is COC(=O)/C(Br)=C(/Br)C(=O)Sc1ccccc1.
What is the InChIKey of methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate?
The InChIKey is SIFXQKQNDUVMJR-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H8Br2O3S/c1-16-10(14)8(12)9(13)11(15)17-7-5-3-2-4-6-7/h2-6H,1H3/b9-8-.
What are the key properties of methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate?
methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate has a molecular weight of 380.06 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2,3-dibromo-4-oxo-4-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 11463115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).