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

C9H11N3O3S3 — CID 82423462

IUPAC5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)S(=O)(=O)Cc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C9H11N3O3S3/c1-5(2)18(13,14)4-7-10-3-6(17-7)8-11-12-9(16)15-8/h3,5H,4H2,1-2H3,(H,12,16)
InChIKeyBPECZXZOHQIHII-UHFFFAOYSA-N
MW305.41 g/mol
LogP2.18
Rot. Bonds4

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

5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82423462) has the molecular formula C9H11N3O3S3 and a molecular weight of 305.41 g/mol. Its IUPAC name is 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82423462
Molecular FormulaC9H11N3O3S3
Molecular Weight305.41 g/mol
Exact Mass305.00
IUPAC Name5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCC(C)S(=O)(=O)Cc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C9H11N3O3S3/c1-5(2)18(13,14)4-7-10-3-6(17-7)8-11-12-9(16)15-8/h3,5H,4H2,1-2H3,(H,12,16)
InChIKeyBPECZXZOHQIHII-UHFFFAOYSA-N
XLogP2.18
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 52.18
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-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82423462) is 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CC(C)S(=O)(=O)Cc1ncc(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is BPECZXZOHQIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S3/c1-5(2)18(13,14)4-7-10-3-6(17-7)8-11-12-9(16)15-8/h3,5H,4H2,1-2H3,(H,12,16).
What are the key properties of 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 305.41 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(propan-2-ylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82423462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).