2-(4-ethylphenyl)-1-(thian-2-yl)ethanone

C15H20OS — CID 80621728

IUPAC2-(4-ethylphenyl)-1-(thian-2-yl)ethanone
SMILESCCc1ccc(CC(=O)C2CCCCS2)cc1
InChIInChI=1S/C15H20OS/c1-2-12-6-8-13(9-7-12)11-14(16)15-5-3-4-10-17-15/h6-9,15H,2-5,10-11H2,1H3
InChIKeyBCOBZOJFTBMFRT-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.65
Rot. Bonds4

About 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone

2-(4-ethylphenyl)-1-(thian-2-yl)ethanone (PubChem CID 80621728) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-(thian-2-yl)ethanone
PubChem CID80621728
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name2-(4-ethylphenyl)-1-(thian-2-yl)ethanone
SMILESCCc1ccc(CC(=O)C2CCCCS2)cc1
InChIInChI=1S/C15H20OS/c1-2-12-6-8-13(9-7-12)11-14(16)15-5-3-4-10-17-15/h6-9,15H,2-5,10-11H2,1H3
InChIKeyBCOBZOJFTBMFRT-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-ethyl-2-pyridinyl)-1-(thian-2-yl)ethanone
CID 80621591
2-(4-hydroxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622526
2-(3,4-difluorophenyl)-1-(thian-2-yl)ethanone
CID 82920407
2-(3,5-difluorophenyl)-1-(thian-2-yl)ethanone
CID 105405431
2-(1-ethylpyrazol-4-yl)-1-(thian-2-yl)ethanone
CID 80623009
2-(2,3-dihydro-1H-inden-5-yl)-1-(thiolan-2-yl)ethanone
CID 80622050
2-(furan-3-yl)-1-(thiolan-2-yl)ethanone
CID 83171419
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
2-(4-ethylphenyl)-1-(thiolan-3-yl)ethanone
CID 105081689
2-(3-fluoro-4-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622986
2-(5-fluoro-2-methylphenyl)-1-(thiolan-2-yl)ethanone
CID 105373334
2-(2-fluoro-3-methoxyphenyl)-1-(thian-2-yl)ethanone
CID 113453748

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone?
The IUPAC name of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone (CID 80621728) is 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone.
What is the SMILES notation for 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone?
The canonical SMILES for 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone is CCc1ccc(CC(=O)C2CCCCS2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone?
The InChIKey is BCOBZOJFTBMFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-2-12-6-8-13(9-7-12)11-14(16)15-5-3-4-10-17-15/h6-9,15H,2-5,10-11H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone?
2-(4-ethylphenyl)-1-(thian-2-yl)ethanone has a molecular weight of 248.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-(thian-2-yl)ethanone is sourced from PubChem (CID 80621728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).