S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate

C18H12Br2O2S2 — CID 122188488

IUPACS-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate
SMILESO=C(/C=C/c1cccc(Br)c1)SSC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C18H12Br2O2S2/c19-15-5-1-3-13(11-15)7-9-17(21)23-24-18(22)10-8-14-4-2-6-16(20)12-14/h1-12H/b9-7+,10-8+
InChIKeyFSVPCKLJSBIUIQ-FIFLTTCUSA-N
MW484.23 g/mol
LogP6.37
Rot. Bonds4

About S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate

S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate (PubChem CID 122188488) has the molecular formula C18H12Br2O2S2 and a molecular weight of 484.23 g/mol. Its IUPAC name is S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate
PubChem CID122188488
Molecular FormulaC18H12Br2O2S2
Molecular Weight484.23 g/mol
Exact Mass481.86
IUPAC NameS-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate
SMILESO=C(/C=C/c1cccc(Br)c1)SSC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C18H12Br2O2S2/c19-15-5-1-3-13(11-15)7-9-17(21)23-24-18(22)10-8-14-4-2-6-16(20)12-14/h1-12H/b9-7+,10-8+
InChIKeyFSVPCKLJSBIUIQ-FIFLTTCUSA-N
XLogP6.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.23
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate?
The IUPAC name of S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate (CID 122188488) is S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate.
What is the SMILES notation for S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate?
The canonical SMILES for S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate is O=C(/C=C/c1cccc(Br)c1)SSC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate?
The InChIKey is FSVPCKLJSBIUIQ-FIFLTTCUSA-N. The full InChI is InChI=1S/C18H12Br2O2S2/c19-15-5-1-3-13(11-15)7-9-17(21)23-24-18(22)10-8-14-4-2-6-16(20)12-14/h1-12H/b9-7+,10-8+.
What are the key properties of S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate?
S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate has a molecular weight of 484.23 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-3-(3-bromophenyl)prop-2-enoyl]sulfanyl (E)-3-(3-bromophenyl)prop-2-enethioate is sourced from PubChem (CID 122188488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).