5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde

C6H7NOS2 — CID 119056807

IUPAC5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde
SMILESCSCc1cnc(C=O)s1
InChIInChI=1S/C6H7NOS2/c1-9-4-5-2-7-6(3-8)10-5/h2-3H,4H2,1H3
InChIKeyXWAJCKHVMRMGOS-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.82
Rot. Bonds3

About 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde

5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde (PubChem CID 119056807) has the molecular formula C6H7NOS2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde
PubChem CID119056807
Molecular FormulaC6H7NOS2
Molecular Weight173.26 g/mol
Exact Mass173.00
IUPAC Name5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde
SMILESCSCc1cnc(C=O)s1
InChIInChI=1S/C6H7NOS2/c1-9-4-5-2-7-6(3-8)10-5/h2-3H,4H2,1H3
InChIKeyXWAJCKHVMRMGOS-UHFFFAOYSA-N
XLogP1.82
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde?
The IUPAC name of 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde (CID 119056807) is 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde is CSCc1cnc(C=O)s1.
What is the InChIKey of 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde?
The InChIKey is XWAJCKHVMRMGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS2/c1-9-4-5-2-7-6(3-8)10-5/h2-3H,4H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde?
5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde has a molecular weight of 173.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 119056807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).