O-methyl 2-pyrrol-1-ylethanethioate

C7H9NOS — CID 177088519

IUPACO-methyl 2-pyrrol-1-ylethanethioate
SMILESCOC(=S)Cn1cccc1
InChIInChI=1S/C7H9NOS/c1-9-7(10)6-8-4-2-3-5-8/h2-5H,6H2,1H3
InChIKeyUGLDPQJKBOCEAH-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.46
Rot. Bonds2

About O-methyl 2-pyrrol-1-ylethanethioate

O-methyl 2-pyrrol-1-ylethanethioate (PubChem CID 177088519) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is O-methyl 2-pyrrol-1-ylethanethioate.

Molecular Properties

Compound NameO-methyl 2-pyrrol-1-ylethanethioate
PubChem CID177088519
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC NameO-methyl 2-pyrrol-1-ylethanethioate
SMILESCOC(=S)Cn1cccc1
InChIInChI=1S/C7H9NOS/c1-9-7(10)6-8-4-2-3-5-8/h2-5H,6H2,1H3
InChIKeyUGLDPQJKBOCEAH-UHFFFAOYSA-N
XLogP1.46
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-methyl 2-pyrrol-1-ylethanethioate 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 O-methyl 2-pyrrol-1-ylethanethioate?
The IUPAC name of O-methyl 2-pyrrol-1-ylethanethioate (CID 177088519) is O-methyl 2-pyrrol-1-ylethanethioate.
What is the SMILES notation for O-methyl 2-pyrrol-1-ylethanethioate?
The canonical SMILES for O-methyl 2-pyrrol-1-ylethanethioate is COC(=S)Cn1cccc1.
What is the InChIKey of O-methyl 2-pyrrol-1-ylethanethioate?
The InChIKey is UGLDPQJKBOCEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-9-7(10)6-8-4-2-3-5-8/h2-5H,6H2,1H3.
What are the key properties of O-methyl 2-pyrrol-1-ylethanethioate?
O-methyl 2-pyrrol-1-ylethanethioate has a molecular weight of 155.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-pyrrol-1-ylethanethioate is sourced from PubChem (CID 177088519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).