2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde

C6H8N2O3S3 — CID 57138225

IUPAC2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde
SMILESCS(=O)(=O)Cc1nnc(SCC=O)s1
InChIInChI=1S/C6H8N2O3S3/c1-14(10,11)4-5-7-8-6(13-5)12-3-2-9/h2H,3-4H2,1H3
InChIKeyVKURRYFFGABLPA-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.37
Rot. Bonds5

About 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde

2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde (PubChem CID 57138225) has the molecular formula C6H8N2O3S3 and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde
PubChem CID57138225
Molecular FormulaC6H8N2O3S3
Molecular Weight252.34 g/mol
Exact Mass251.97
IUPAC Name2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde
SMILESCS(=O)(=O)Cc1nnc(SCC=O)s1
InChIInChI=1S/C6H8N2O3S3/c1-14(10,11)4-5-7-8-6(13-5)12-3-2-9/h2H,3-4H2,1H3
InChIKeyVKURRYFFGABLPA-UHFFFAOYSA-N
XLogP0.37
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2872826
[5-(sulfomethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethanesulfonic acid
CID 5121959
sodium 2-[(4S)-4-[[2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 23696078
2-(chloromethylsulfanyl)-5-ethyl-1,3,4-thiadiazole
CID 58430407
2-ethylsulfanyl-5-propyl-1,3,4-thiadiazole
CID 59817036
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 7688601
methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 71670131
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653
5-(bromomethyl)-4-methyl-2-(methylsulfonylmethyl)-1,3-thiazole
CID 82426410
ethane;5-propylsulfanyl-1,3,4-thiadiazol-2-amine
CID 142119097
[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]sulfanylformic acid
CID 54192745
[4-cyclopropyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]methanethiol
CID 82436819

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde?
The IUPAC name of 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde (CID 57138225) is 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde.
What is the SMILES notation for 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde?
The canonical SMILES for 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde is CS(=O)(=O)Cc1nnc(SCC=O)s1.
What is the InChIKey of 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde?
The InChIKey is VKURRYFFGABLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S3/c1-14(10,11)4-5-7-8-6(13-5)12-3-2-9/h2H,3-4H2,1H3.
What are the key properties of 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde?
2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde has a molecular weight of 252.34 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(methylsulfonylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetaldehyde is sourced from PubChem (CID 57138225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).