1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone

C14H13BrOS2 — CID 62770404

IUPAC1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)c2sccc2Br)c1
InChIInChI=1S/C14H13BrOS2/c1-10-3-2-4-11(7-10)8-17-9-13(16)14-12(15)5-6-18-14/h2-7H,8-9H2,1H3
InChIKeyBZXIACVFEACTKI-UHFFFAOYSA-N
MW341.30 g/mol
LogP4.94
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone

1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone (PubChem CID 62770404) has the molecular formula C14H13BrOS2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
PubChem CID62770404
Molecular FormulaC14H13BrOS2
Molecular Weight341.30 g/mol
Exact Mass339.96
IUPAC Name1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)c2sccc2Br)c1
InChIInChI=1S/C14H13BrOS2/c1-10-3-2-4-11(7-10)8-17-9-13(16)14-12(15)5-6-18-14/h2-7H,8-9H2,1H3
InChIKeyBZXIACVFEACTKI-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62766577
1-(3-bromothiophen-2-yl)-2-(3-methylphenoxy)ethanone
CID 43799889
1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60639224
2-(2-bromophenyl)sulfanyl-1-(3-bromothiophen-2-yl)ethanone
CID 43654841
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
3-[methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanoic acid
CID 60989313
N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55900343
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
2-methyl-2-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 115002072
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-[cyclopropyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 60825973

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone (CID 62770404) is 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone is Cc1cccc(CSCC(=O)c2sccc2Br)c1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is BZXIACVFEACTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrOS2/c1-10-3-2-4-11(7-10)8-17-9-13(16)14-12(15)5-6-18-14/h2-7H,8-9H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone?
1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 341.30 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 62770404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).