S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate

C15H11BrOS — CID 100922757

IUPACS-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
SMILESO=C(/C=C/c1ccccc1)Sc1ccc(Br)cc1
InChIInChI=1S/C15H11BrOS/c16-13-7-9-14(10-8-13)18-15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
InChIKeyRYJNZLGFNKETMU-IZZDOVSWSA-N
MW319.22 g/mol
LogP4.78
Rot. Bonds3

About S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate

S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate (PubChem CID 100922757) has the molecular formula C15H11BrOS and a molecular weight of 319.22 g/mol. Its IUPAC name is S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameS-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
PubChem CID100922757
Molecular FormulaC15H11BrOS
Molecular Weight319.22 g/mol
Exact Mass317.97
IUPAC NameS-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
SMILESO=C(/C=C/c1ccccc1)Sc1ccc(Br)cc1
InChIInChI=1S/C15H11BrOS/c16-13-7-9-14(10-8-13)18-15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+
InChIKeyRYJNZLGFNKETMU-IZZDOVSWSA-N
XLogP4.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 54.78
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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Related Compounds

S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
S-(4-bromophenyl) prop-2-enethioate
CID 57182888
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
1-bromo-4-[(1Z,7Z)-7-(4-bromophenyl)sulfanyl-1,8-diphenylocta-1,7-dien-2-yl]sulfanylbenzene
CID 102303023

Frequently Asked Questions

What is the IUPAC name of S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate?
The IUPAC name of S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate (CID 100922757) is S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate?
The canonical SMILES for S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate is O=C(/C=C/c1ccccc1)Sc1ccc(Br)cc1.
What is the InChIKey of S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate?
The InChIKey is RYJNZLGFNKETMU-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H11BrOS/c16-13-7-9-14(10-8-13)18-15(17)11-6-12-4-2-1-3-5-12/h1-11H/b11-6+.
What are the key properties of S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate?
S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate has a molecular weight of 319.22 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 100922757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).