3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde

C6H7NOS3 — CID 20623627

IUPAC3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde
SMILESCSc1nsc(SC)c1C=O
InChIInChI=1S/C6H7NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h3H,1-2H3
InChIKeyQJDDKHWSQNACAL-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.40
Rot. Bonds3

About 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde

3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde (PubChem CID 20623627) has the molecular formula C6H7NOS3 and a molecular weight of 205.33 g/mol. Its IUPAC name is 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde
PubChem CID20623627
Molecular FormulaC6H7NOS3
Molecular Weight205.33 g/mol
Exact Mass204.97
IUPAC Name3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde
SMILESCSc1nsc(SC)c1C=O
InChIInChI=1S/C6H7NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h3H,1-2H3
InChIKeyQJDDKHWSQNACAL-UHFFFAOYSA-N
XLogP2.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
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 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde?
The IUPAC name of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde (CID 20623627) is 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde.
What is the SMILES notation for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde?
The canonical SMILES for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde is CSc1nsc(SC)c1C=O.
What is the InChIKey of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde?
The InChIKey is QJDDKHWSQNACAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS3/c1-9-5-4(3-8)6(10-2)11-7-5/h3H,1-2H3.
What are the key properties of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde?
3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde has a molecular weight of 205.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde is sourced from PubChem (CID 20623627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).