1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol

C10H17NO3S — CID 91069346

IUPAC1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol
SMILESCOC(C)C(C)n1c(O)cc(SC)c1O
InChIInChI=1S/C10H17NO3S/c1-6(7(2)14-3)11-9(12)5-8(15-4)10(11)13/h5-7,12-13H,1-4H3
InChIKeyHFHXYELMVCIBIQ-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.22
Rot. Bonds4

About 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol

1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol (PubChem CID 91069346) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol
PubChem CID91069346
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol
SMILESCOC(C)C(C)n1c(O)cc(SC)c1O
InChIInChI=1S/C10H17NO3S/c1-6(7(2)14-3)11-9(12)5-8(15-4)10(11)13/h5-7,12-13H,1-4H3
InChIKeyHFHXYELMVCIBIQ-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol?
The IUPAC name of 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol (CID 91069346) is 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol.
What is the SMILES notation for 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol?
The canonical SMILES for 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol is COC(C)C(C)n1c(O)cc(SC)c1O.
What is the InChIKey of 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol?
The InChIKey is HFHXYELMVCIBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-6(7(2)14-3)11-9(12)5-8(15-4)10(11)13/h5-7,12-13H,1-4H3.
What are the key properties of 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol?
1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol has a molecular weight of 231.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxybutan-2-yl)-3-methylsulfanylpyrrole-2,5-diol is sourced from PubChem (CID 91069346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).