1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol

C16H29NO4S — CID 54537670

IUPAC1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCn1c(O)cc(S(=O)CCO)c1O
InChIInChI=1S/C16H29NO4S/c1-2-3-4-5-6-7-8-9-10-17-15(19)13-14(16(17)20)22(21)12-11-18/h13,18-20H,2-12H2,1H3
InChIKeyZAYJJYXYEUPRGC-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.14
Rot. Bonds12

About 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol

1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol (PubChem CID 54537670) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
PubChem CID54537670
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
SMILESCCCCCCCCCCn1c(O)cc(S(=O)CCO)c1O
InChIInChI=1S/C16H29NO4S/c1-2-3-4-5-6-7-8-9-10-17-15(19)13-14(16(17)20)22(21)12-11-18/h13,18-20H,2-12H2,1H3
InChIKeyZAYJJYXYEUPRGC-UHFFFAOYSA-N
XLogP3.14
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.14
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 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
The IUPAC name of 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol (CID 54537670) is 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
The canonical SMILES for 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol is CCCCCCCCCCn1c(O)cc(S(=O)CCO)c1O.
What is the InChIKey of 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
The InChIKey is ZAYJJYXYEUPRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-2-3-4-5-6-7-8-9-10-17-15(19)13-14(16(17)20)22(21)12-11-18/h13,18-20H,2-12H2,1H3.
What are the key properties of 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol?
1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol has a molecular weight of 331.48 g/mol, XLogP of 3.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol is sourced from PubChem (CID 54537670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).