7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine

C17H17NOS — CID 95922200

IUPAC7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine
SMILESCc1cccc(CSC2=Nc3ccc(C)cc3OC2)c1
InChIInChI=1S/C17H17NOS/c1-12-4-3-5-14(8-12)11-20-17-10-19-16-9-13(2)6-7-15(16)18-17/h3-9H,10-11H2,1-2H3
InChIKeyYPXJQGKADQURHK-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.66
Rot. Bonds2

About 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine

7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine (PubChem CID 95922200) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine
PubChem CID95922200
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine
SMILESCc1cccc(CSC2=Nc3ccc(C)cc3OC2)c1
InChIInChI=1S/C17H17NOS/c1-12-4-3-5-14(8-12)11-20-17-10-19-16-9-13(2)6-7-15(16)18-17/h3-9H,10-11H2,1-2H3
InChIKeyYPXJQGKADQURHK-UHFFFAOYSA-N
XLogP4.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine?
The IUPAC name of 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine (CID 95922200) is 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine.
What is the SMILES notation for 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine?
The canonical SMILES for 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine is Cc1cccc(CSC2=Nc3ccc(C)cc3OC2)c1.
What is the InChIKey of 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine?
The InChIKey is YPXJQGKADQURHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-12-4-3-5-14(8-12)11-20-17-10-19-16-9-13(2)6-7-15(16)18-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine?
7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine has a molecular weight of 283.40 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(3-methylphenyl)methylsulfanyl]-2H-1,4-benzoxazine is sourced from PubChem (CID 95922200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).