1-(3-bromophenyl)-2-tert-butylsulfanylethanone

C12H15BrOS — CID 43218967

IUPAC1-(3-bromophenyl)-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrOS/c1-12(2,3)15-8-11(14)9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3
InChIKeyLFJKIMFGNIALCF-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.16
Rot. Bonds3

About 1-(3-bromophenyl)-2-tert-butylsulfanylethanone

1-(3-bromophenyl)-2-tert-butylsulfanylethanone (PubChem CID 43218967) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-tert-butylsulfanylethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-tert-butylsulfanylethanone
PubChem CID43218967
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(3-bromophenyl)-2-tert-butylsulfanylethanone
SMILESCC(C)(C)SCC(=O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrOS/c1-12(2,3)15-8-11(14)9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3
InChIKeyLFJKIMFGNIALCF-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-bromophenyl)-2-phenylsulfanylethanone
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1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
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1-(3-bromophenyl)butan-1-one
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2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
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1-(3-bromophenyl)-2-iodoethanone
CID 22380807
2-tert-butylsulfanyl-1-quinolin-6-ylethanone
CID 81219969
CID 6368102
CID 6368102
3-bromobenzoic acid;ethane
CID 143530590
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
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2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-tert-butylsulfanylethanone?
The IUPAC name of 1-(3-bromophenyl)-2-tert-butylsulfanylethanone (CID 43218967) is 1-(3-bromophenyl)-2-tert-butylsulfanylethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-tert-butylsulfanylethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-tert-butylsulfanylethanone is CC(C)(C)SCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-tert-butylsulfanylethanone?
The InChIKey is LFJKIMFGNIALCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-12(2,3)15-8-11(14)9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-2-tert-butylsulfanylethanone?
1-(3-bromophenyl)-2-tert-butylsulfanylethanone has a molecular weight of 287.22 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-tert-butylsulfanylethanone is sourced from PubChem (CID 43218967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).