2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone

C13H17BrOS — CID 71318813

IUPAC2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(Br)SC(C)(C)C)cc1
InChIInChI=1S/C13H17BrOS/c1-9-5-7-10(8-6-9)11(15)12(14)16-13(2,3)4/h5-8,12H,1-4H3
InChIKeyJMAQIDHMLOJTIS-UHFFFAOYSA-N
MW301.25 g/mol
LogP4.43
Rot. Bonds3

About 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone

2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone (PubChem CID 71318813) has the molecular formula C13H17BrOS and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone
PubChem CID71318813
Molecular FormulaC13H17BrOS
Molecular Weight301.25 g/mol
Exact Mass300.02
IUPAC Name2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(Br)SC(C)(C)C)cc1
InChIInChI=1S/C13H17BrOS/c1-9-5-7-10(8-6-9)11(15)12(14)16-13(2,3)4/h5-8,12H,1-4H3
InChIKeyJMAQIDHMLOJTIS-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
CID 130122073
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
CID 70455298
CID 70455298
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337
2-bromo-3-(dimethylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 86276459
2,2,4-trimethyl-1-(4-methylphenyl)pentane-1,3-dione
CID 15905281
2-bromo-1-(4-methylphenyl)-2-pyridin-3-ylethanone
CID 22282292
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone (CID 71318813) is 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C(Br)SC(C)(C)C)cc1.
What is the InChIKey of 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone?
The InChIKey is JMAQIDHMLOJTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrOS/c1-9-5-7-10(8-6-9)11(15)12(14)16-13(2,3)4/h5-8,12H,1-4H3.
What are the key properties of 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone?
2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone has a molecular weight of 301.25 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 71318813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).