S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate

C23H18Br2O3S — CID 123684373

IUPACS-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate
SMILESCOCOc1c(Br)cc(C=Cc2cccc(C(=O)Sc3ccccc3)c2)cc1Br
InChIInChI=1S/C23H18Br2O3S/c1-27-15-28-22-20(24)13-17(14-21(22)25)11-10-16-6-5-7-18(12-16)23(26)29-19-8-3-2-4-9-19/h2-14H,15H2,1H3
InChIKeyAZUPEZVYLCGHOF-UHFFFAOYSA-N
MW534.27 g/mol
LogP7.30
Rot. Bonds7

About S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate

S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate (PubChem CID 123684373) has the molecular formula C23H18Br2O3S and a molecular weight of 534.27 g/mol. Its IUPAC name is S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate
PubChem CID123684373
Molecular FormulaC23H18Br2O3S
Molecular Weight534.27 g/mol
Exact Mass531.93
IUPAC NameS-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate
SMILESCOCOc1c(Br)cc(C=Cc2cccc(C(=O)Sc3ccccc3)c2)cc1Br
InChIInChI=1S/C23H18Br2O3S/c1-27-15-28-22-20(24)13-17(14-21(22)25)11-10-16-6-5-7-18(12-16)23(26)29-19-8-3-2-4-9-19/h2-14H,15H2,1H3
InChIKeyAZUPEZVYLCGHOF-UHFFFAOYSA-N
XLogP7.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24827801
3-[2-[4-(methoxymethoxy)-3,5-dimethylphenyl]ethenyl]-N-propylbenzamide
CID 123614427
1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 68978844
3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
CID 70566086
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3-chlorophenyl)prop-2-en-1-one
CID 7947430
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
S-[3-(3-benzoylsulfanylphenyl)sulfonylphenyl] benzenecarbothioate
CID 143295324
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate?
The IUPAC name of S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate (CID 123684373) is S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate.
What is the SMILES notation for S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate?
The canonical SMILES for S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate is COCOc1c(Br)cc(C=Cc2cccc(C(=O)Sc3ccccc3)c2)cc1Br.
What is the InChIKey of S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate?
The InChIKey is AZUPEZVYLCGHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2O3S/c1-27-15-28-22-20(24)13-17(14-21(22)25)11-10-16-6-5-7-18(12-16)23(26)29-19-8-3-2-4-9-19/h2-14H,15H2,1H3.
What are the key properties of S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate?
S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate has a molecular weight of 534.27 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-[2-[3,5-dibromo-4-(methoxymethoxy)phenyl]ethenyl]benzenecarbothioate is sourced from PubChem (CID 123684373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).