2-methylsulfanyl-1,3-thiazole-5-carbaldehyde

C5H5NOS2 — CID 45084000

IUPAC2-methylsulfanyl-1,3-thiazole-5-carbaldehyde
SMILESCSc1ncc(C=O)s1
InChIInChI=1S/C5H5NOS2/c1-8-5-6-2-4(3-7)9-5/h2-3H,1H3
InChIKeyZCTRZOGRFFKGSJ-UHFFFAOYSA-N
MW159.24 g/mol
LogP1.68
Rot. Bonds2

About 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde

2-methylsulfanyl-1,3-thiazole-5-carbaldehyde (PubChem CID 45084000) has the molecular formula C5H5NOS2 and a molecular weight of 159.24 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-thiazole-5-carbaldehyde
PubChem CID45084000
Molecular FormulaC5H5NOS2
Molecular Weight159.24 g/mol
Exact Mass158.98
IUPAC Name2-methylsulfanyl-1,3-thiazole-5-carbaldehyde
SMILESCSc1ncc(C=O)s1
InChIInChI=1S/C5H5NOS2/c1-8-5-6-2-4(3-7)9-5/h2-3H,1H3
InChIKeyZCTRZOGRFFKGSJ-UHFFFAOYSA-N
XLogP1.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde (CID 45084000) is 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde is CSc1ncc(C=O)s1.
What is the InChIKey of 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde?
The InChIKey is ZCTRZOGRFFKGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS2/c1-8-5-6-2-4(3-7)9-5/h2-3H,1H3.
What are the key properties of 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde?
2-methylsulfanyl-1,3-thiazole-5-carbaldehyde has a molecular weight of 159.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 45084000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).