O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate

C12H12Br2OS2 — CID 139715939

IUPACO-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate
SMILESC=CC(=S)OCCSCc1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2OS2/c1-2-12(16)15-5-6-17-8-9-3-4-10(13)7-11(9)14/h2-4,7H,1,5-6,8H2
InChIKeyPESGKEUKQGVGHR-UHFFFAOYSA-N
MW396.17 g/mol
LogP4.97
Rot. Bonds6

About O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate

O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate (PubChem CID 139715939) has the molecular formula C12H12Br2OS2 and a molecular weight of 396.17 g/mol. Its IUPAC name is O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate.

Molecular Properties

Compound NameO-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate
PubChem CID139715939
Molecular FormulaC12H12Br2OS2
Molecular Weight396.17 g/mol
Exact Mass393.87
IUPAC NameO-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate
SMILESC=CC(=S)OCCSCc1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2OS2/c1-2-12(16)15-5-6-17-8-9-3-4-10(13)7-11(9)14/h2-4,7H,1,5-6,8H2
InChIKeyPESGKEUKQGVGHR-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.17
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate?
The IUPAC name of O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate (CID 139715939) is O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate.
What is the SMILES notation for O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate?
The canonical SMILES for O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate is C=CC(=S)OCCSCc1ccc(Br)cc1Br.
What is the InChIKey of O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate?
The InChIKey is PESGKEUKQGVGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2OS2/c1-2-12(16)15-5-6-17-8-9-3-4-10(13)7-11(9)14/h2-4,7H,1,5-6,8H2.
What are the key properties of O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate?
O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate has a molecular weight of 396.17 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-[(2,4-dibromophenyl)methylsulfanyl]ethyl] prop-2-enethioate is sourced from PubChem (CID 139715939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).