4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine

C17H19NOS — CID 141011373

IUPAC4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(CSCCN2CCOc3ccccc32)cc1
InChIInChI=1S/C17H19NOS/c1-2-6-15(7-3-1)14-20-13-11-18-10-12-19-17-9-5-4-8-16(17)18/h1-9H,10-14H2
InChIKeyIEXCXDDIVUWOAR-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.82
Rot. Bonds5

About 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine

4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 141011373) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID141011373
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine
SMILESc1ccc(CSCCN2CCOc3ccccc32)cc1
InChIInChI=1S/C17H19NOS/c1-2-6-15(7-3-1)14-20-13-11-18-10-12-19-17-9-5-4-8-16(17)18/h1-9H,10-14H2
InChIKeyIEXCXDDIVUWOAR-UHFFFAOYSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine (CID 141011373) is 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine is c1ccc(CSCCN2CCOc3ccccc32)cc1.
What is the InChIKey of 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is IEXCXDDIVUWOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-2-6-15(7-3-1)14-20-13-11-18-10-12-19-17-9-5-4-8-16(17)18/h1-9H,10-14H2.
What are the key properties of 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine?
4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 285.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 141011373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).