3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C13H17NO2S — CID 164636856

IUPAC3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CC[C@H](CO)C2)c1
InChIInChI=1S/C13H17NO2S/c15-5-1-2-11-6-13(17-10-11)8-14-4-3-12(7-14)9-16/h6,10,12,15-16H,3-5,7-9H2/t12-/m0/s1
InChIKeyGPIGLVHJRJBDTG-LBPRGKRZSA-N
MW251.35 g/mol
LogP0.91
Rot. Bonds3

About 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 164636856) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID164636856
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CC[C@H](CO)C2)c1
InChIInChI=1S/C13H17NO2S/c15-5-1-2-11-6-13(17-10-11)8-14-4-3-12(7-14)9-16/h6,10,12,15-16H,3-5,7-9H2/t12-/m0/s1
InChIKeyGPIGLVHJRJBDTG-LBPRGKRZSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 28768593
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50985347
1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 62942640
3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909002
3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131890979
3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131907404
1-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpiperidine-3-carboxamide
CID 103197962
4-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 81219215
3-[5-[[3-(2-phenylethyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 85480031
[(3R)-1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 30842680
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552231

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 164636856) is 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CC[C@H](CO)C2)c1.
What is the InChIKey of 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is GPIGLVHJRJBDTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-5-1-2-11-6-13(17-10-11)8-14-4-3-12(7-14)9-16/h6,10,12,15-16H,3-5,7-9H2/t12-/m0/s1.
What are the key properties of 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 251.35 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 164636856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).