O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate

C17H19NO2S2 — CID 54066336

IUPACO-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate
SMILESCC(C)COC(=S)C1CCn2c(C(=O)c3cccs3)ccc21
InChIInChI=1S/C17H19NO2S2/c1-11(2)10-20-17(21)12-7-8-18-13(12)5-6-14(18)16(19)15-4-3-9-22-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyMDGCYQUWIDOPCS-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.27
Rot. Bonds5

About O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate

O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate (PubChem CID 54066336) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate.

Molecular Properties

Compound NameO-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate
PubChem CID54066336
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC NameO-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate
SMILESCC(C)COC(=S)C1CCn2c(C(=O)c3cccs3)ccc21
InChIInChI=1S/C17H19NO2S2/c1-11(2)10-20-17(21)12-7-8-18-13(12)5-6-14(18)16(19)15-4-3-9-22-15/h3-6,9,11-12H,7-8,10H2,1-2H3
InChIKeyMDGCYQUWIDOPCS-UHFFFAOYSA-N
XLogP4.27
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
The IUPAC name of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate (CID 54066336) is O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate.
What is the SMILES notation for O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
The canonical SMILES for O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate is CC(C)COC(=S)C1CCn2c(C(=O)c3cccs3)ccc21.
What is the InChIKey of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
The InChIKey is MDGCYQUWIDOPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c1-11(2)10-20-17(21)12-7-8-18-13(12)5-6-14(18)16(19)15-4-3-9-22-15/h3-6,9,11-12H,7-8,10H2,1-2H3.
What are the key properties of O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate?
O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate has a molecular weight of 333.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylpropyl) 5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carbothioate is sourced from PubChem (CID 54066336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).