5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C8H9N3O3S3 — CID 82423438

IUPAC5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCS(=O)(=O)Cc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C8H9N3O3S3/c1-2-17(12,13)4-6-9-3-5(16-6)7-10-11-8(15)14-7/h3H,2,4H2,1H3,(H,11,15)
InChIKeyADBVLWGXKJXNKV-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.79
Rot. Bonds4

About 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82423438) has the molecular formula C8H9N3O3S3 and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82423438
Molecular FormulaC8H9N3O3S3
Molecular Weight291.38 g/mol
Exact Mass290.98
IUPAC Name5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCS(=O)(=O)Cc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C8H9N3O3S3/c1-2-17(12,13)4-6-9-3-5(16-6)7-10-11-8(15)14-7/h3H,2,4H2,1H3,(H,11,15)
InChIKeyADBVLWGXKJXNKV-UHFFFAOYSA-N
XLogP1.79
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82423438) is 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CCS(=O)(=O)Cc1ncc(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is ADBVLWGXKJXNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S3/c1-2-17(12,13)4-6-9-3-5(16-6)7-10-11-8(15)14-7/h3H,2,4H2,1H3,(H,11,15).
What are the key properties of 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 291.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82423438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).