2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione

C11H13NOS — CID 21256529

IUPAC2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione
SMILESCc1cc2c(cc1C)OC(C)C(=S)N2
InChIInChI=1S/C11H13NOS/c1-6-4-9-10(5-7(6)2)13-8(3)11(14)12-9/h4-5,8H,1-3H3,(H,12,14)
InChIKeyFFICYIYQLLNUJK-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.82
Rot. Bonds

About 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione

2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione (PubChem CID 21256529) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione.

Molecular Properties

Compound Name2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione
PubChem CID21256529
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione
SMILESCc1cc2c(cc1C)OC(C)C(=S)N2
InChIInChI=1S/C11H13NOS/c1-6-4-9-10(5-7(6)2)13-8(3)11(14)12-9/h4-5,8H,1-3H3,(H,12,14)
InChIKeyFFICYIYQLLNUJK-UHFFFAOYSA-N
XLogP2.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.82
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 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione?
The IUPAC name of 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione (CID 21256529) is 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione.
What is the SMILES notation for 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione?
The canonical SMILES for 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione is Cc1cc2c(cc1C)OC(C)C(=S)N2.
What is the InChIKey of 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione?
The InChIKey is FFICYIYQLLNUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-6-4-9-10(5-7(6)2)13-8(3)11(14)12-9/h4-5,8H,1-3H3,(H,12,14).
What are the key properties of 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione?
2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione has a molecular weight of 207.30 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 21256529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).