S-(4-bromophenyl) prop-2-enethioate

C9H7BrOS — CID 57182888

IUPACS-(4-bromophenyl) prop-2-enethioate
SMILESC=CC(=O)Sc1ccc(Br)cc1
InChIInChI=1S/C9H7BrOS/c1-2-9(11)12-8-5-3-7(10)4-6-8/h2-6H,1H2
InChIKeySUORJXCNUXJDMJ-UHFFFAOYSA-N
MW243.12 g/mol
LogP3.25
Rot. Bonds2

About S-(4-bromophenyl) prop-2-enethioate

S-(4-bromophenyl) prop-2-enethioate (PubChem CID 57182888) has the molecular formula C9H7BrOS and a molecular weight of 243.12 g/mol. Its IUPAC name is S-(4-bromophenyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(4-bromophenyl) prop-2-enethioate
PubChem CID57182888
Molecular FormulaC9H7BrOS
Molecular Weight243.12 g/mol
Exact Mass241.94
IUPAC NameS-(4-bromophenyl) prop-2-enethioate
SMILESC=CC(=O)Sc1ccc(Br)cc1
InChIInChI=1S/C9H7BrOS/c1-2-9(11)12-8-5-3-7(10)4-6-8/h2-6H,1H2
InChIKeySUORJXCNUXJDMJ-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(4-bromophenyl) prop-2-enethioate?
The IUPAC name of S-(4-bromophenyl) prop-2-enethioate (CID 57182888) is S-(4-bromophenyl) prop-2-enethioate.
What is the SMILES notation for S-(4-bromophenyl) prop-2-enethioate?
The canonical SMILES for S-(4-bromophenyl) prop-2-enethioate is C=CC(=O)Sc1ccc(Br)cc1.
What is the InChIKey of S-(4-bromophenyl) prop-2-enethioate?
The InChIKey is SUORJXCNUXJDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrOS/c1-2-9(11)12-8-5-3-7(10)4-6-8/h2-6H,1H2.
What are the key properties of S-(4-bromophenyl) prop-2-enethioate?
S-(4-bromophenyl) prop-2-enethioate has a molecular weight of 243.12 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-bromophenyl) prop-2-enethioate is sourced from PubChem (CID 57182888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).