5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole

C15H13NOS — CID 10106413

IUPAC5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole
SMILESCc1ccc2oc(CSc3ccccc3)nc2c1
InChIInChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16-15(17-14)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyODHDXUKWFDXDBF-UHFFFAOYSA-N
MW255.34 g/mol
LogP4.43
Rot. Bonds3

About 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole

5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole (PubChem CID 10106413) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole
PubChem CID10106413
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole
SMILESCc1ccc2oc(CSc3ccccc3)nc2c1
InChIInChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16-15(17-14)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyODHDXUKWFDXDBF-UHFFFAOYSA-N
XLogP4.43
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole (CID 10106413) is 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole is Cc1ccc2oc(CSc3ccccc3)nc2c1.
What is the InChIKey of 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
The InChIKey is ODHDXUKWFDXDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c1-11-7-8-14-13(9-11)16-15(17-14)10-18-12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole?
5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole has a molecular weight of 255.34 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(phenylsulfanylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 10106413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).