1-(3-bromophenyl)-2-(thian-4-yl)ethanone

C13H15BrOS — CID 83136559

IUPAC1-(3-bromophenyl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrOS/c14-12-3-1-2-11(9-12)13(15)8-10-4-6-16-7-5-10/h1-3,9-10H,4-8H2
InChIKeyNRKRSHBDKZNJAR-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.17
Rot. Bonds3

About 1-(3-bromophenyl)-2-(thian-4-yl)ethanone

1-(3-bromophenyl)-2-(thian-4-yl)ethanone (PubChem CID 83136559) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(thian-4-yl)ethanone
PubChem CID83136559
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC Name1-(3-bromophenyl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1cccc(Br)c1
InChIInChI=1S/C13H15BrOS/c14-12-3-1-2-11(9-12)13(15)8-10-4-6-16-7-5-10/h1-3,9-10H,4-8H2
InChIKeyNRKRSHBDKZNJAR-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-bromophenyl)-3-thiomorpholin-4-ylpropan-1-one
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1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
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1-(3-bromophenyl)propan-1-one;ethane
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1-(3-bromophenyl)-2-iodoethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(thian-4-yl)ethanone (CID 83136559) is 1-(3-bromophenyl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(thian-4-yl)ethanone?
The InChIKey is NRKRSHBDKZNJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c14-12-3-1-2-11(9-12)13(15)8-10-4-6-16-7-5-10/h1-3,9-10H,4-8H2.
What are the key properties of 1-(3-bromophenyl)-2-(thian-4-yl)ethanone?
1-(3-bromophenyl)-2-(thian-4-yl)ethanone has a molecular weight of 299.23 g/mol, XLogP of 4.17, 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-(thian-4-yl)ethanone is sourced from PubChem (CID 83136559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).