5-methylsulfonyl-3H-1,3-benzoxazole-2-thione

C8H7NO3S2 — CID 10847009

IUPAC5-methylsulfonyl-3H-1,3-benzoxazole-2-thione
SMILESCS(=O)(=O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C8H7NO3S2/c1-14(10,11)5-2-3-7-6(4-5)9-8(13)12-7/h2-4H,1H3,(H,9,13)
InChIKeyYIUOCEAZIWPODI-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.89
Rot. Bonds1

About 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione

5-methylsulfonyl-3H-1,3-benzoxazole-2-thione (PubChem CID 10847009) has the molecular formula C8H7NO3S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name5-methylsulfonyl-3H-1,3-benzoxazole-2-thione
PubChem CID10847009
Molecular FormulaC8H7NO3S2
Molecular Weight229.28 g/mol
Exact Mass228.99
IUPAC Name5-methylsulfonyl-3H-1,3-benzoxazole-2-thione
SMILESCS(=O)(=O)c1ccc2oc(=S)[nH]c2c1
InChIInChI=1S/C8H7NO3S2/c1-14(10,11)5-2-3-7-6(4-5)9-8(13)12-7/h2-4H,1H3,(H,9,13)
InChIKeyYIUOCEAZIWPODI-UHFFFAOYSA-N
XLogP1.89
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylsulfonyl-3H-1,3-benzoxazole-2-thione?
The IUPAC name of 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione (CID 10847009) is 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione.
What is the SMILES notation for 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione?
The canonical SMILES for 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione is CS(=O)(=O)c1ccc2oc(=S)[nH]c2c1.
What is the InChIKey of 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione?
The InChIKey is YIUOCEAZIWPODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S2/c1-14(10,11)5-2-3-7-6(4-5)9-8(13)12-7/h2-4H,1H3,(H,9,13).
What are the key properties of 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione?
5-methylsulfonyl-3H-1,3-benzoxazole-2-thione has a molecular weight of 229.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3H-1,3-benzoxazole-2-thione is sourced from PubChem (CID 10847009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).