2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one

C12H13BrOS — CID 88678423

IUPAC2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
SMILESC=CCSc1ccc(C(=O)C(C)Br)cc1
InChIInChI=1S/C12H13BrOS/c1-3-8-15-11-6-4-10(5-7-11)12(14)9(2)13/h3-7,9H,1,8H2,2H3
InChIKeyFSVIQZIDGWTQRN-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.93
Rot. Bonds5

About 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one

2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one (PubChem CID 88678423) has the molecular formula C12H13BrOS and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
PubChem CID88678423
Molecular FormulaC12H13BrOS
Molecular Weight285.21 g/mol
Exact Mass283.99
IUPAC Name2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one
SMILESC=CCSc1ccc(C(=O)C(C)Br)cc1
InChIInChI=1S/C12H13BrOS/c1-3-8-15-11-6-4-10(5-7-11)12(14)9(2)13/h3-7,9H,1,8H2,2H3
InChIKeyFSVIQZIDGWTQRN-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one (CID 88678423) is 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one is C=CCSc1ccc(C(=O)C(C)Br)cc1.
What is the InChIKey of 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
The InChIKey is FSVIQZIDGWTQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrOS/c1-3-8-15-11-6-4-10(5-7-11)12(14)9(2)13/h3-7,9H,1,8H2,2H3.
What are the key properties of 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one?
2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one has a molecular weight of 285.21 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-prop-2-enylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 88678423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).