1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one

C12H16OS — CID 65131209

IUPAC1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one
SMILESCCSCC(=O)Cc1ccccc1C
InChIInChI=1S/C12H16OS/c1-3-14-9-12(13)8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyFKHAJERSLYVEAK-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.86
Rot. Bonds5

About 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one

1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one (PubChem CID 65131209) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one
PubChem CID65131209
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one
SMILESCCSCC(=O)Cc1ccccc1C
InChIInChI=1S/C12H16OS/c1-3-14-9-12(13)8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyFKHAJERSLYVEAK-UHFFFAOYSA-N
XLogP2.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butylsulfanyl-3-(2-methylphenyl)propan-2-one
CID 65133763
2-(2-methylphenyl)acetic acid
CID 67440217
1-(2-methylphenyl)heptan-2-one
CID 61055450
acetic acid;1-ethyl-2-methylbenzene
CID 67948051
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
1-ethylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802012
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
dichloromethane;2-(2-methylphenyl)acetic acid
CID 174962889
2-(2-methylphenyl)-N-[2-(2-methylphenyl)acetyl]acetamide
CID 140983476
1-(2-fluorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 60892959
4-butoxy-1-(2-methylphenyl)butan-2-one
CID 55096223

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one?
The IUPAC name of 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one (CID 65131209) is 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one.
What is the SMILES notation for 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one?
The canonical SMILES for 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one is CCSCC(=O)Cc1ccccc1C.
What is the InChIKey of 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one?
The InChIKey is FKHAJERSLYVEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-3-14-9-12(13)8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one?
1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one has a molecular weight of 208.33 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-(2-methylphenyl)propan-2-one is sourced from PubChem (CID 65131209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).