7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one

C13H21NO3S — CID 90999314

IUPAC7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one
SMILESCCSc1cc(O)n(CCCCCC(C)=O)c1O
InChIInChI=1S/C13H21NO3S/c1-3-18-11-9-12(16)14(13(11)17)8-6-4-5-7-10(2)15/h9,16-17H,3-8H2,1-2H3
InChIKeySOQWEAIHUFOQDQ-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.16
Rot. Bonds8

About 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one

7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one (PubChem CID 90999314) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one.

Molecular Properties

Compound Name7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one
PubChem CID90999314
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one
SMILESCCSc1cc(O)n(CCCCCC(C)=O)c1O
InChIInChI=1S/C13H21NO3S/c1-3-18-11-9-12(16)14(13(11)17)8-6-4-5-7-10(2)15/h9,16-17H,3-8H2,1-2H3
InChIKeySOQWEAIHUFOQDQ-UHFFFAOYSA-N
XLogP3.16
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrole-2,5-diol
CID 53632382
1-(5-Decan-5-ylsulfanylpentyl)pyrrole-2,5-diol
CID 53633843
3-(2-Hydroxypropylsulfinyl)-1-tetracosylpyrrole-2,5-diol
CID 53660934
2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
1-(2-Ethylhexyl)-3-(4-hydroxybutylsulfinyl)pyrrole-2,5-diol
CID 53717731
1-(10-Decylsulfanyldecyl)pyrrole-2,5-diol
CID 53743765
1-(3-Decan-3-ylsulfanylpropyl)pyrrole-2,5-diol
CID 53755316
1-(2-Octadecan-2-ylsulfanylethyl)pyrrole-2,5-diol
CID 53760258
3-(2-Hydroxyethylsulfinyl)-1-icosylpyrrole-2,5-diol
CID 53838709
1-(10-Octadecan-9-ylsulfanyldecyl)pyrrole-2,5-diol
CID 53846679
3-(2-Hydroxyethylsulfinyl)-1-triacontylpyrrole-2,5-diol
CID 53877132
3-(2-Hydroxyethylsulfonyl)-1-icosylpyrrole-2,5-diol
CID 53885521

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The IUPAC name of 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one (CID 90999314) is 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one.
What is the SMILES notation for 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The canonical SMILES for 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one is CCSc1cc(O)n(CCCCCC(C)=O)c1O.
What is the InChIKey of 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
The InChIKey is SOQWEAIHUFOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-3-18-11-9-12(16)14(13(11)17)8-6-4-5-7-10(2)15/h9,16-17H,3-8H2,1-2H3.
What are the key properties of 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one?
7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one has a molecular weight of 271.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)heptan-2-one is sourced from PubChem (CID 90999314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).