2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde

C9H7NO2S — CID 119012652

IUPAC2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde
SMILESCSc1nc2cc(C=O)ccc2o1
InChIInChI=1S/C9H7NO2S/c1-13-9-10-7-4-6(5-11)2-3-8(7)12-9/h2-5H,1H3
InChIKeyCBNDSVCWALRRBM-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.36
Rot. Bonds2

About 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde

2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde (PubChem CID 119012652) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde
PubChem CID119012652
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde
SMILESCSc1nc2cc(C=O)ccc2o1
InChIInChI=1S/C9H7NO2S/c1-13-9-10-7-4-6(5-11)2-3-8(7)12-9/h2-5H,1H3
InChIKeyCBNDSVCWALRRBM-UHFFFAOYSA-N
XLogP2.36
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde (CID 119012652) is 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde is CSc1nc2cc(C=O)ccc2o1.
What is the InChIKey of 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde?
The InChIKey is CBNDSVCWALRRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-13-9-10-7-4-6(5-11)2-3-8(7)12-9/h2-5H,1H3.
What are the key properties of 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde?
2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 193.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 119012652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).