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

C8H7NOS — CID 11378692

IUPAC1,4-dihydro-3,1-benzoxazine-2-thione
SMILESS=C1Nc2ccccc2CO1
InChIInChI=1S/C8H7NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H,9,11)
InChIKeySYLSHUXZUTYTIE-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.91
Rot. Bonds

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

1,4-dihydro-3,1-benzoxazine-2-thione (PubChem CID 11378692) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 1,4-dihydro-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name1,4-dihydro-3,1-benzoxazine-2-thione
PubChem CID11378692
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name1,4-dihydro-3,1-benzoxazine-2-thione
SMILESS=C1Nc2ccccc2CO1
InChIInChI=1S/C8H7NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H,9,11)
InChIKeySYLSHUXZUTYTIE-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydro-3,1-benzoxazine-2-thione?
The IUPAC name of 1,4-dihydro-3,1-benzoxazine-2-thione (CID 11378692) is 1,4-dihydro-3,1-benzoxazine-2-thione.
What is the SMILES notation for 1,4-dihydro-3,1-benzoxazine-2-thione?
The canonical SMILES for 1,4-dihydro-3,1-benzoxazine-2-thione is S=C1Nc2ccccc2CO1.
What is the InChIKey of 1,4-dihydro-3,1-benzoxazine-2-thione?
The InChIKey is SYLSHUXZUTYTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c11-8-9-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2,(H,9,11).
What are the key properties of 1,4-dihydro-3,1-benzoxazine-2-thione?
1,4-dihydro-3,1-benzoxazine-2-thione has a molecular weight of 165.22 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydro-3,1-benzoxazine-2-thione is sourced from PubChem (CID 11378692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).