2-methylsulfanyl-1,3-benzoxazole

C8H7NOS — CID 4178773

IUPAC2-methylsulfanyl-1,3-benzoxazole
SMILESCSc1nc2ccccc2o1
InChIInChI=1S/C8H7NOS/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3
InChIKeyCBXAWZGFEDZKFR-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.55
Rot. Bonds1

About 2-methylsulfanyl-1,3-benzoxazole

2-methylsulfanyl-1,3-benzoxazole (PubChem CID 4178773) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 2-methylsulfanyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-methylsulfanyl-1,3-benzoxazole
PubChem CID4178773
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name2-methylsulfanyl-1,3-benzoxazole
SMILESCSc1nc2ccccc2o1
InChIInChI=1S/C8H7NOS/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3
InChIKeyCBXAWZGFEDZKFR-UHFFFAOYSA-N
XLogP2.55
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanyl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,3-benzoxazole?
The IUPAC name of 2-methylsulfanyl-1,3-benzoxazole (CID 4178773) is 2-methylsulfanyl-1,3-benzoxazole.
What is the SMILES notation for 2-methylsulfanyl-1,3-benzoxazole?
The canonical SMILES for 2-methylsulfanyl-1,3-benzoxazole is CSc1nc2ccccc2o1.
What is the InChIKey of 2-methylsulfanyl-1,3-benzoxazole?
The InChIKey is CBXAWZGFEDZKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3.
What are the key properties of 2-methylsulfanyl-1,3-benzoxazole?
2-methylsulfanyl-1,3-benzoxazole has a molecular weight of 165.22 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1,3-benzoxazole is sourced from PubChem (CID 4178773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).