S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate

C14H15BrOS2 — CID 139677966

IUPACS-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCSCc1ccc(C=C)cc1Br
InChIInChI=1S/C14H15BrOS2/c1-3-11-5-6-12(13(15)9-11)10-17-7-8-18-14(16)4-2/h3-6,9H,1-2,7-8,10H2
InChIKeyXYMRWKKIJVEJPO-UHFFFAOYSA-N
MW343.31 g/mol
LogP4.77
Rot. Bonds7

About S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate

S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate (PubChem CID 139677966) has the molecular formula C14H15BrOS2 and a molecular weight of 343.31 g/mol. Its IUPAC name is S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate
PubChem CID139677966
Molecular FormulaC14H15BrOS2
Molecular Weight343.31 g/mol
Exact Mass341.97
IUPAC NameS-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate
SMILESC=CC(=O)SCCSCc1ccc(C=C)cc1Br
InChIInChI=1S/C14H15BrOS2/c1-3-11-5-6-12(13(15)9-11)10-17-7-8-18-14(16)4-2/h3-6,9H,1-2,7-8,10H2
InChIKeyXYMRWKKIJVEJPO-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 54.77
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': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate?
The IUPAC name of S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate (CID 139677966) is S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate.
What is the SMILES notation for S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate?
The canonical SMILES for S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate is C=CC(=O)SCCSCc1ccc(C=C)cc1Br.
What is the InChIKey of S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate?
The InChIKey is XYMRWKKIJVEJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrOS2/c1-3-11-5-6-12(13(15)9-11)10-17-7-8-18-14(16)4-2/h3-6,9H,1-2,7-8,10H2.
What are the key properties of S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate?
S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate has a molecular weight of 343.31 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(2-bromo-4-ethenylphenyl)methylsulfanyl]ethyl] prop-2-enethioate is sourced from PubChem (CID 139677966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).