ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate

C11H19NO2S — CID 145004337

IUPACethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCCCSN1CC=C(C(=O)OCC)C1
InChIInChI=1S/C11H19NO2S/c1-3-5-8-15-12-7-6-10(9-12)11(13)14-4-2/h6H,3-5,7-9H2,1-2H3
InChIKeyBTSPGRDBULOIGC-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.24
Rot. Bonds6

About ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate

ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 145004337) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID145004337
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Nameethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCCCSN1CC=C(C(=O)OCC)C1
InChIInChI=1S/C11H19NO2S/c1-3-5-8-15-12-7-6-10(9-12)11(13)14-4-2/h6H,3-5,7-9H2,1-2H3
InChIKeyBTSPGRDBULOIGC-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl 1-(2-ethoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 3304100
ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
CID 141157587
(2S)-5-ethoxycarbonyl-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 90885660
ethyl 1,2-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 67909631
ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
CID 135039627
ethyl 4-methyl-4-pentylcyclohexene-1-carboxylate
CID 70882301
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
1-O-tert-butyl 5-O-ethyl 3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 11379830
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
pentyl cyclopentene-1-carboxylate
CID 86197593

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate (CID 145004337) is ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate is CCCCSN1CC=C(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is BTSPGRDBULOIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-3-5-8-15-12-7-6-10(9-12)11(13)14-4-2/h6H,3-5,7-9H2,1-2H3.
What are the key properties of ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butylsulfanyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 145004337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).