S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate

C12H19NO3S — CID 90865272

IUPACS-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate
SMILESCSC(=O)CCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C12H19NO3S/c1-9-8-10(14)13(12(9)16)7-5-3-4-6-11(15)17-2/h8,14,16H,3-7H2,1-2H3
InChIKeyWEIOVNUOOZCMAU-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.66
Rot. Bonds6

About S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate

S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate (PubChem CID 90865272) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate.

Molecular Properties

Compound NameS-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate
PubChem CID90865272
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameS-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate
SMILESCSC(=O)CCCCCn1c(O)cc(C)c1O
InChIInChI=1S/C12H19NO3S/c1-9-8-10(14)13(12(9)16)7-5-3-4-6-11(15)17-2/h8,14,16H,3-7H2,1-2H3
InChIKeyWEIOVNUOOZCMAU-UHFFFAOYSA-N
XLogP2.66
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Decan-5-ylsulfanylpentyl)pyrrole-2,5-diol
CID 53633843
1-(3-Cyclohexylsulfanylpropyl)pyrrole-2,5-diol
CID 53687356
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
1-(10-Octadecan-9-ylsulfanyldecyl)pyrrole-2,5-diol
CID 53846679
3-Methyl-1-octylpyrrole-2,5-diol
CID 53873295
2-Acetylsulfanyl-4-(2,5-dihydroxypyrrol-1-yl)butanoic acid
CID 53948152
1-(10-Octylsulfanyldecyl)pyrrole-2,5-diol
CID 54050623
1-(2-Cyclohexylsulfanylethyl)pyrrole-2,5-diol
CID 54091664
6-(2,5-Dihydroxypyrrol-1-yl)hexanal
CID 54155419
1-(3-Dodecan-3-ylsulfanylpropyl)pyrrole-2,5-diol
CID 54188707

Frequently Asked Questions

What is the IUPAC name of S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate?
The IUPAC name of S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate (CID 90865272) is S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate.
What is the SMILES notation for S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate?
The canonical SMILES for S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate is CSC(=O)CCCCCn1c(O)cc(C)c1O.
What is the InChIKey of S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate?
The InChIKey is WEIOVNUOOZCMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9-8-10(14)13(12(9)16)7-5-3-4-6-11(15)17-2/h8,14,16H,3-7H2,1-2H3.
What are the key properties of S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate?
S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate has a molecular weight of 257.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-(2,5-dihydroxy-3-methylpyrrol-1-yl)hexanethioate is sourced from PubChem (CID 90865272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).