[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate

C16H13N2OS+ — CID 22968444

IUPAC[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate
SMILESCc1cccc2c1OC[N+](c1ccc(SC#N)cc1)=C2
InChIInChI=1S/C16H13N2OS/c1-12-3-2-4-13-9-18(11-19-16(12)13)14-5-7-15(8-6-14)20-10-17/h2-9H,11H2,1H3/q+1
InChIKeySAKLETYYDPJPQQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.68
Rot. Bonds2

About [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate

[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate (PubChem CID 22968444) has the molecular formula C16H13N2OS+ and a molecular weight of 281.36 g/mol. Its IUPAC name is [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate.

Molecular Properties

Compound Name[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate
PubChem CID22968444
Molecular FormulaC16H13N2OS+
Molecular Weight281.36 g/mol
Exact Mass281.07
IUPAC Name[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate
SMILESCc1cccc2c1OC[N+](c1ccc(SC#N)cc1)=C2
InChIInChI=1S/C16H13N2OS/c1-12-3-2-4-13-9-18(11-19-16(12)13)14-5-7-15(8-6-14)20-10-17/h2-9H,11H2,1H3/q+1
InChIKeySAKLETYYDPJPQQ-UHFFFAOYSA-N
XLogP3.68
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate?
The IUPAC name of [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate (CID 22968444) is [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate.
What is the SMILES notation for [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate?
The canonical SMILES for [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate is Cc1cccc2c1OC[N+](c1ccc(SC#N)cc1)=C2.
What is the InChIKey of [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate?
The InChIKey is SAKLETYYDPJPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2OS/c1-12-3-2-4-13-9-18(11-19-16(12)13)14-5-7-15(8-6-14)20-10-17/h2-9H,11H2,1H3/q+1.
What are the key properties of [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate?
[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate has a molecular weight of 281.36 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate is sourced from PubChem (CID 22968444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).