2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde

C8H9NOS3 — CID 79966744

IUPAC2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CSCCS2)s1
InChIInChI=1S/C8H9NOS3/c10-4-6-3-9-8(13-6)7-5-11-1-2-12-7/h3-4,7H,1-2,5H2
InChIKeyJTOHVDSKDLMLIK-UHFFFAOYSA-N
MW231.37 g/mol
LogP2.48
Rot. Bonds2

About 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde

2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 79966744) has the molecular formula C8H9NOS3 and a molecular weight of 231.37 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID79966744
Molecular FormulaC8H9NOS3
Molecular Weight231.37 g/mol
Exact Mass230.98
IUPAC Name2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(C2CSCCS2)s1
InChIInChI=1S/C8H9NOS3/c10-4-6-3-9-8(13-6)7-5-11-1-2-12-7/h3-4,7H,1-2,5H2
InChIKeyJTOHVDSKDLMLIK-UHFFFAOYSA-N
XLogP2.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.37
LogP ≤ 52.48
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 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde (CID 79966744) is 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(C2CSCCS2)s1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is JTOHVDSKDLMLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS3/c10-4-6-3-9-8(13-6)7-5-11-1-2-12-7/h3-4,7H,1-2,5H2.
What are the key properties of 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde?
2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 231.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79966744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).