4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione

C9H9NOS2 — CID 106799053

IUPAC4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione
SMILESCCc1ccc(-c2coc(=S)[nH]2)s1
InChIInChI=1S/C9H9NOS2/c1-2-6-3-4-8(13-6)7-5-11-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
InChIKeyXGZQRMADGZCLKC-UHFFFAOYSA-N
MW211.31 g/mol
LogP3.63
Rot. Bonds2

About 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione

4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione (PubChem CID 106799053) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione
PubChem CID106799053
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione
SMILESCCc1ccc(-c2coc(=S)[nH]2)s1
InChIInChI=1S/C9H9NOS2/c1-2-6-3-4-8(13-6)7-5-11-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
InChIKeyXGZQRMADGZCLKC-UHFFFAOYSA-N
XLogP3.63
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione?
The IUPAC name of 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione (CID 106799053) is 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione is CCc1ccc(-c2coc(=S)[nH]2)s1.
What is the InChIKey of 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione?
The InChIKey is XGZQRMADGZCLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-2-6-3-4-8(13-6)7-5-11-9(12)10-7/h3-5H,2H2,1H3,(H,10,12).
What are the key properties of 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione?
4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione has a molecular weight of 211.31 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylthiophen-2-yl)-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 106799053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).