2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde

C11H11BrO2S — CID 131588263

IUPAC2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C11H11BrO2S/c1-7(14)11(12)10-5-9(15-2)4-3-8(10)6-13/h3-6,11H,1-2H3
InChIKeyBJMNDAMPUNLSGE-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.25
Rot. Bonds4

About 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde

2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde (PubChem CID 131588263) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
PubChem CID131588263
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Name2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde
SMILESCSc1ccc(C=O)c(C(Br)C(C)=O)c1
InChIInChI=1S/C11H11BrO2S/c1-7(14)11(12)10-5-9(15-2)4-3-8(10)6-13/h3-6,11H,1-2H3
InChIKeyBJMNDAMPUNLSGE-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-methylsulfanylphenyl)-1-bromopropan-2-one
CID 130788193
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
CID 170837148
2-[2-(1-bromo-2-oxopropyl)-5-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 134657840
1-bromo-1-(4-methylsulfanylphenyl)propan-2-one
CID 116859812
4-(1-bromo-2-oxopropyl)phthalaldehyde
CID 131297119
2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
CID 170837352
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
1-bromo-1-(5-fluoro-2-methylsulfanylphenyl)propan-2-one
CID 130971478
1-bromo-1-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 131054365

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde (CID 131588263) is 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde is CSc1ccc(C=O)c(C(Br)C(C)=O)c1.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde?
The InChIKey is BJMNDAMPUNLSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2S/c1-7(14)11(12)10-5-9(15-2)4-3-8(10)6-13/h3-6,11H,1-2H3.
What are the key properties of 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde?
2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde has a molecular weight of 287.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-4-methylsulfanylbenzaldehyde is sourced from PubChem (CID 131588263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).