1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol

C10H17NO3S — CID 91064652

IUPAC1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol
SMILESCOC(C)(C)Cn1c(O)cc(SC)c1O
InChIInChI=1S/C10H17NO3S/c1-10(2,14-3)6-11-8(12)5-7(15-4)9(11)13/h5,12-13H,6H2,1-4H3
InChIKeyOGIDLLWLJOLXHC-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.05
Rot. Bonds4

About 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol

1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol (PubChem CID 91064652) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol
PubChem CID91064652
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol
SMILESCOC(C)(C)Cn1c(O)cc(SC)c1O
InChIInChI=1S/C10H17NO3S/c1-10(2,14-3)6-11-8(12)5-7(15-4)9(11)13/h5,12-13H,6H2,1-4H3
InChIKeyOGIDLLWLJOLXHC-UHFFFAOYSA-N
XLogP2.05
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol (CID 91064652) is 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol is COC(C)(C)Cn1c(O)cc(SC)c1O.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol?
The InChIKey is OGIDLLWLJOLXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-10(2,14-3)6-11-8(12)5-7(15-4)9(11)13/h5,12-13H,6H2,1-4H3.
What are the key properties of 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol?
1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol has a molecular weight of 231.32 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-3-methylsulfanylpyrrole-2,5-diol is sourced from PubChem (CID 91064652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).