4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine

C9H11NOS — CID 146777459

IUPAC4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine
SMILESCSN1CCOc2ccccc21
InChIInChI=1S/C9H11NOS/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-5H,6-7H2,1H3
InChIKeyRSZRGHXHBGXHMB-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.16
Rot. Bonds1

About 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine

4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 146777459) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine
PubChem CID146777459
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine
SMILESCSN1CCOc2ccccc21
InChIInChI=1S/C9H11NOS/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-5H,6-7H2,1H3
InChIKeyRSZRGHXHBGXHMB-UHFFFAOYSA-N
XLogP2.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine (CID 146777459) is 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine is CSN1CCOc2ccccc21.
What is the InChIKey of 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is RSZRGHXHBGXHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c1-12-10-6-7-11-9-5-3-2-4-8(9)10/h2-5H,6-7H2,1H3.
What are the key properties of 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine?
4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 181.26 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 146777459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).