formamide;2-methylsulfonyl-1,3-benzoxazole

C9H10N2O4S — CID 67836610

IUPACformamide;2-methylsulfonyl-1,3-benzoxazole
SMILESCS(=O)(=O)c1nc2ccccc2o1.NC=O
InChIInChI=1S/C8H7NO3S.CH3NO/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8;2-1-3/h2-5H,1H3;1H,(H2,2,3)
InChIKeyXROITOBKIGGYBZ-UHFFFAOYSA-N
MW242.26 g/mol
LogP0.33
Rot. Bonds1

About formamide;2-methylsulfonyl-1,3-benzoxazole

formamide;2-methylsulfonyl-1,3-benzoxazole (PubChem CID 67836610) has the molecular formula C9H10N2O4S and a molecular weight of 242.26 g/mol. Its IUPAC name is formamide;2-methylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Nameformamide;2-methylsulfonyl-1,3-benzoxazole
PubChem CID67836610
Molecular FormulaC9H10N2O4S
Molecular Weight242.26 g/mol
Exact Mass242.04
IUPAC Nameformamide;2-methylsulfonyl-1,3-benzoxazole
SMILESCS(=O)(=O)c1nc2ccccc2o1.NC=O
InChIInChI=1S/C8H7NO3S.CH3NO/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8;2-1-3/h2-5H,1H3;1H,(H2,2,3)
InChIKeyXROITOBKIGGYBZ-UHFFFAOYSA-N
XLogP0.33
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formamide;2-methylsulfonyl-1,3-benzoxazole?
The IUPAC name of formamide;2-methylsulfonyl-1,3-benzoxazole (CID 67836610) is formamide;2-methylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for formamide;2-methylsulfonyl-1,3-benzoxazole?
The canonical SMILES for formamide;2-methylsulfonyl-1,3-benzoxazole is CS(=O)(=O)c1nc2ccccc2o1.NC=O.
What is the InChIKey of formamide;2-methylsulfonyl-1,3-benzoxazole?
The InChIKey is XROITOBKIGGYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S.CH3NO/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8;2-1-3/h2-5H,1H3;1H,(H2,2,3).
What are the key properties of formamide;2-methylsulfonyl-1,3-benzoxazole?
formamide;2-methylsulfonyl-1,3-benzoxazole has a molecular weight of 242.26 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;2-methylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 67836610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).