5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde

C9H8O2S — CID 129411415

IUPAC5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde
SMILESC[C@@H](O)C#Cc1ccc(C=O)s1
InChIInChI=1S/C9H8O2S/c1-7(11)2-3-8-4-5-9(6-10)12-8/h4-7,11H,1H3/t7-/m1/s1
InChIKeyMJPRMQOGLIGGFL-SSDOTTSWSA-N
MW180.23 g/mol
LogP1.29
Rot. Bonds1

About 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde

5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde (PubChem CID 129411415) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde
PubChem CID129411415
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde
SMILESC[C@@H](O)C#Cc1ccc(C=O)s1
InChIInChI=1S/C9H8O2S/c1-7(11)2-3-8-4-5-9(6-10)12-8/h4-7,11H,1H3/t7-/m1/s1
InChIKeyMJPRMQOGLIGGFL-SSDOTTSWSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde (CID 129411415) is 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde is C[C@@H](O)C#Cc1ccc(C=O)s1.
What is the InChIKey of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?
The InChIKey is MJPRMQOGLIGGFL-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8O2S/c1-7(11)2-3-8-4-5-9(6-10)12-8/h4-7,11H,1H3/t7-/m1/s1.
What are the key properties of 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde?
5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde has a molecular weight of 180.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-hydroxybut-1-ynyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 129411415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).