[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate

C19H17BrO2S2 — CID 164827592

IUPAC[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)Oc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H17BrO2S2/c20-16-7-2-14(3-8-16)4-11-18(21)22-17-9-5-15(6-10-17)19-23-12-1-13-24-19/h2-11,19H,1,12-13H2/b11-4+
InChIKeyMPHRTQAPRQIGAI-NYYWCZLTSA-N
MW421.38 g/mol
LogP5.94
Rot. Bonds4

About [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate

[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate (PubChem CID 164827592) has the molecular formula C19H17BrO2S2 and a molecular weight of 421.38 g/mol. Its IUPAC name is [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
PubChem CID164827592
Molecular FormulaC19H17BrO2S2
Molecular Weight421.38 g/mol
Exact Mass419.99
IUPAC Name[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)cc1)Oc1ccc(C2SCCCS2)cc1
InChIInChI=1S/C19H17BrO2S2/c20-16-7-2-14(3-8-16)4-11-18(21)22-17-9-5-15(6-10-17)19-23-12-1-13-24-19/h2-11,19H,1,12-13H2/b11-4+
InChIKeyMPHRTQAPRQIGAI-NYYWCZLTSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 46501628
[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate
CID 164827641
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
N-(4-bromophenyl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
CID 7744117
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7997515

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate (CID 164827592) is [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Br)cc1)Oc1ccc(C2SCCCS2)cc1.
What is the InChIKey of [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is MPHRTQAPRQIGAI-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H17BrO2S2/c20-16-7-2-14(3-8-16)4-11-18(21)22-17-9-5-15(6-10-17)19-23-12-1-13-24-19/h2-11,19H,1,12-13H2/b11-4+.
What are the key properties of [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate?
[4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 421.38 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithian-2-yl)phenyl] (E)-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 164827592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).