3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine

C16H15NOS — CID 95917684

IUPAC3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)OCC(SCc1ccccc1)=N2
InChIInChI=1S/C16H15NOS/c1-12-7-8-14-15(9-12)18-10-16(17-14)19-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyKUGOHYKXNSBGLF-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.35
Rot. Bonds2

About 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine

3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine (PubChem CID 95917684) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine
PubChem CID95917684
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine
SMILESCc1ccc2c(c1)OCC(SCc1ccccc1)=N2
InChIInChI=1S/C16H15NOS/c1-12-7-8-14-15(9-12)18-10-16(17-14)19-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyKUGOHYKXNSBGLF-UHFFFAOYSA-N
XLogP4.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine?
The IUPAC name of 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine (CID 95917684) is 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine.
What is the SMILES notation for 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine?
The canonical SMILES for 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine is Cc1ccc2c(c1)OCC(SCc1ccccc1)=N2.
What is the InChIKey of 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine?
The InChIKey is KUGOHYKXNSBGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-12-7-8-14-15(9-12)18-10-16(17-14)19-11-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine?
3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine has a molecular weight of 269.37 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-7-methyl-2H-1,4-benzoxazine is sourced from PubChem (CID 95917684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).