6-methylsulfanyl-3H-1,3-benzoxazol-2-one

C8H7NO2S — CID 130992219

IUPAC6-methylsulfanyl-3H-1,3-benzoxazol-2-one
SMILESCSc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C8H7NO2S/c1-12-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
InChIKeyFDBPUKJULIHBPP-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.84
Rot. Bonds1

About 6-methylsulfanyl-3H-1,3-benzoxazol-2-one

6-methylsulfanyl-3H-1,3-benzoxazol-2-one (PubChem CID 130992219) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 6-methylsulfanyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-3H-1,3-benzoxazol-2-one
PubChem CID130992219
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name6-methylsulfanyl-3H-1,3-benzoxazol-2-one
SMILESCSc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C8H7NO2S/c1-12-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10)
InChIKeyFDBPUKJULIHBPP-UHFFFAOYSA-N
XLogP1.84
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-methylsulfanyl-3H-1,3-benzoxazol-2-one (CID 130992219) is 6-methylsulfanyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-methylsulfanyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-methylsulfanyl-3H-1,3-benzoxazol-2-one is CSc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-methylsulfanyl-3H-1,3-benzoxazol-2-one?
The InChIKey is FDBPUKJULIHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-12-5-2-3-6-7(4-5)11-8(10)9-6/h2-4H,1H3,(H,9,10).
What are the key properties of 6-methylsulfanyl-3H-1,3-benzoxazol-2-one?
6-methylsulfanyl-3H-1,3-benzoxazol-2-one has a molecular weight of 181.22 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 130992219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).