1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one

C12H15BrOS — CID 58963747

IUPAC1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)CSCc1cccc(Br)c1
InChIInChI=1S/C12H15BrOS/c1-9(2)12(14)8-15-7-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3
InChIKeyDHQJYFOSYYDUPX-UHFFFAOYSA-N
MW287.22 g/mol
LogP3.91
Rot. Bonds5

About 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one

1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one (PubChem CID 58963747) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one
PubChem CID58963747
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)CSCc1cccc(Br)c1
InChIInChI=1S/C12H15BrOS/c1-9(2)12(14)8-15-7-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3
InChIKeyDHQJYFOSYYDUPX-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 4342657
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CID 14111620
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CID 14111623
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CID 53841013
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CID 57194305
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CID 69781147
CID 69781147

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one?
The IUPAC name of 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one (CID 58963747) is 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one is CC(C)C(=O)CSCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one?
The InChIKey is DHQJYFOSYYDUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-9(2)12(14)8-15-7-10-4-3-5-11(13)6-10/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one?
1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one has a molecular weight of 287.22 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylsulfanyl]-3-methylbutan-2-one is sourced from PubChem (CID 58963747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).