1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone

C14H20OS — CID 82925078

IUPAC1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
SMILESCCC(CC)CSc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H20OS/c1-4-12(5-2)10-16-14-8-6-13(7-9-14)11(3)15/h6-9,12H,4-5,10H2,1-3H3
InChIKeyBGNPOTVTAZBMJY-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.42
Rot. Bonds6

About 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone

1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone (PubChem CID 82925078) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
PubChem CID82925078
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
SMILESCCC(CC)CSc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H20OS/c1-4-12(5-2)10-16-14-8-6-13(7-9-14)11(3)15/h6-9,12H,4-5,10H2,1-3H3
InChIKeyBGNPOTVTAZBMJY-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-methylbutylsulfanyl)benzoic acid
CID 62105841
1-[4-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776983
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-[4-(2-hydroxy-2,3-dimethylbutyl)sulfanylphenyl]ethanone
CID 114496985
1-[4-(1-fluoropropyl)phenyl]ethanone
CID 84614625
1-[4-(3-ethylsulfonylpropylsulfanyl)phenyl]ethanone
CID 65096933
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
1-(4-aminosulfanylphenyl)ethanone
CID 129026728
2-[(4-acetylphenyl)sulfanylmethyl]-5-phenylpentanoic acid
CID 18533076
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
4-(2-methylpropylsulfanyl)benzoic acid
CID 16793794
pentan-3-yl 4-acetylbenzoate
CID 90396441

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone (CID 82925078) is 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone is CCC(CC)CSc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone?
The InChIKey is BGNPOTVTAZBMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-4-12(5-2)10-16-14-8-6-13(7-9-14)11(3)15/h6-9,12H,4-5,10H2,1-3H3.
What are the key properties of 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone?
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone has a molecular weight of 236.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 82925078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).