6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide

C12H20N2O3S — CID 90857702

IUPAC6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
SMILESCNC(=O)CCCCCn1c(O)cc(SC)c1O
InChIInChI=1S/C12H20N2O3S/c1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17/h8,16-17H,3-7H2,1-2H3,(H,13,15)
InChIKeyZWOIFRBKXZADIE-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.93
Rot. Bonds7

About 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide

6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide (PubChem CID 90857702) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide.

Molecular Properties

Compound Name6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
PubChem CID90857702
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
SMILESCNC(=O)CCCCCn1c(O)cc(SC)c1O
InChIInChI=1S/C12H20N2O3S/c1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17/h8,16-17H,3-7H2,1-2H3,(H,13,15)
InChIKeyZWOIFRBKXZADIE-UHFFFAOYSA-N
XLogP1.93
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide?
The IUPAC name of 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide (CID 90857702) is 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide.
What is the SMILES notation for 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide?
The canonical SMILES for 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide is CNC(=O)CCCCCn1c(O)cc(SC)c1O.
What is the InChIKey of 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide?
The InChIKey is ZWOIFRBKXZADIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-13-10(15)6-4-3-5-7-14-11(16)8-9(18-2)12(14)17/h8,16-17H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide?
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide has a molecular weight of 272.37 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide is sourced from PubChem (CID 90857702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).