1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol

C13H17NO2S — CID 62941734

IUPAC1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESOCCC#Cc1ccsc1CN1CCC(O)C1
InChIInChI=1S/C13H17NO2S/c15-7-2-1-3-11-5-8-17-13(11)10-14-6-4-12(16)9-14/h5,8,12,15-16H,2,4,6-7,9-10H2
InChIKeyFNTJRDJVJSXMKN-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.05
Rot. Bonds3

About 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol

1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 62941734) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
PubChem CID62941734
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
SMILESOCCC#Cc1ccsc1CN1CCC(O)C1
InChIInChI=1S/C13H17NO2S/c15-7-2-1-3-11-5-8-17-13(11)10-14-6-4-12(16)9-14/h5,8,12,15-16H,2,4,6-7,9-10H2
InChIKeyFNTJRDJVJSXMKN-UHFFFAOYSA-N
XLogP1.05
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol (CID 62941734) is 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol is OCCC#Cc1ccsc1CN1CCC(O)C1.
What is the InChIKey of 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is FNTJRDJVJSXMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-7-2-1-3-11-5-8-17-13(11)10-14-6-4-12(16)9-14/h5,8,12,15-16H,2,4,6-7,9-10H2.
What are the key properties of 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol?
1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 251.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 62941734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).