hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane

C5H8N2O2S2 — CID 91359176

IUPAChydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane
SMILESCc1nsc(C=S(C)(=O)O)n1
InChIInChI=1S/C5H8N2O2S2/c1-4-6-5(10-7-4)3-11(2,8)9/h3H,1-2H3,(H,8,9)
InChIKeyRGDJWGAFBMKRPV-UHFFFAOYSA-N
MW192.26 g/mol
LogP0.38
Rot. Bonds1

About hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane

hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane (PubChem CID 91359176) has the molecular formula C5H8N2O2S2 and a molecular weight of 192.26 g/mol. Its IUPAC name is hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane
PubChem CID91359176
Molecular FormulaC5H8N2O2S2
Molecular Weight192.26 g/mol
Exact Mass192.00
IUPAC Namehydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane
SMILESCc1nsc(C=S(C)(=O)O)n1
InChIInChI=1S/C5H8N2O2S2/c1-4-6-5(10-7-4)3-11(2,8)9/h3H,1-2H3,(H,8,9)
InChIKeyRGDJWGAFBMKRPV-UHFFFAOYSA-N
XLogP0.38
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(Ethylsulfonylmethyl)-3-methyl-1,2,4-thiadiazole
CID 21031012
3-Methyl-5-(tritiosulfonylmethyl)-1,2,4-thiadiazole
CID 58665798
3-Methyl-5-(methylsulfonylmethyl)-1,2,4-thiadiazole
CID 69436140
3-Methyl-5-(methylsulfanylmethyl)-1,2,4-thiadiazole
CID 142565941
3-Methyl-5-(methylsulfinylmethyl)-1,2,4-thiadiazole
CID 142565991
3-Methyl-5-(2-methylsulfinylethyl)-1,2,4-thiadiazole
CID 142565992
5-Methyl-3-(methylsulfanylmethyl)-1,2,4-thiadiazole
CID 142566038
5-Methyl-3-(2-methylsulfinylethyl)-1,2,4-thiadiazole
CID 142566068
5-Methyl-3-(methylsulfinylmethyl)-1,2,4-thiadiazole
CID 142566170
3-Methyl-5-(2-methylsulfonylethyl)-1,2,4-thiadiazole
CID 142566356
3-Methyl-1,2,4-thiadiazole-5-carbothialdehyde
CID 173367533
Methyl (3-methyl-1,2,4-thiadiazol-5-yl)methanesulfonate
CID 175157329

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane?
The IUPAC name of hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane (CID 91359176) is hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane is Cc1nsc(C=S(C)(=O)O)n1.
What is the InChIKey of hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane?
The InChIKey is RGDJWGAFBMKRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S2/c1-4-6-5(10-7-4)3-11(2,8)9/h3H,1-2H3,(H,8,9).
What are the key properties of hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane?
hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane has a molecular weight of 192.26 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-[(3-methyl-1,2,4-thiadiazol-5-yl)methylidene]-oxo-λ6-sulfane is sourced from PubChem (CID 91359176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).