2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde

C8H9NOS — CID 96839529

IUPAC2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde
SMILESC[C@@H]1C[C@@H]1c1ncc(C=O)s1
InChIInChI=1S/C8H9NOS/c1-5-2-7(5)8-9-3-6(4-10)11-8/h3-5,7H,2H2,1H3/t5-,7+/m1/s1
InChIKeyVSACYAONIVUIDS-VDTYLAMSSA-N
MW167.23 g/mol
LogP2.08
Rot. Bonds2

About 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde

2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 96839529) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde
PubChem CID96839529
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde
SMILESC[C@@H]1C[C@@H]1c1ncc(C=O)s1
InChIInChI=1S/C8H9NOS/c1-5-2-7(5)8-9-3-6(4-10)11-8/h3-5,7H,2H2,1H3/t5-,7+/m1/s1
InChIKeyVSACYAONIVUIDS-VDTYLAMSSA-N
XLogP2.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde (CID 96839529) is 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde is C[C@@H]1C[C@@H]1c1ncc(C=O)s1.
What is the InChIKey of 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is VSACYAONIVUIDS-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H9NOS/c1-5-2-7(5)8-9-3-6(4-10)11-8/h3-5,7H,2H2,1H3/t5-,7+/m1/s1.
What are the key properties of 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde?
2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 167.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 96839529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).