4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde

C8H11NO3S — CID 170827495

IUPAC4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde
SMILESNCC(O)C(O)c1csc(C=O)c1
InChIInChI=1S/C8H11NO3S/c9-2-7(11)8(12)5-1-6(3-10)13-4-5/h1,3-4,7-8,11-12H,2,9H2
InChIKeyPIHPVHRHHOFHLA-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.09
Rot. Bonds4

About 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde

4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde (PubChem CID 170827495) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde
PubChem CID170827495
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde
SMILESNCC(O)C(O)c1csc(C=O)c1
InChIInChI=1S/C8H11NO3S/c9-2-7(11)8(12)5-1-6(3-10)13-4-5/h1,3-4,7-8,11-12H,2,9H2
InChIKeyPIHPVHRHHOFHLA-UHFFFAOYSA-N
XLogP-0.09
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde?
The IUPAC name of 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde (CID 170827495) is 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde?
The canonical SMILES for 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde is NCC(O)C(O)c1csc(C=O)c1.
What is the InChIKey of 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde?
The InChIKey is PIHPVHRHHOFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c9-2-7(11)8(12)5-1-6(3-10)13-4-5/h1,3-4,7-8,11-12H,2,9H2.
What are the key properties of 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde?
4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde has a molecular weight of 201.25 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-1,2-dihydroxypropyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 170827495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).