6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione

C10H10BrNOS — CID 87064570

IUPAC6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione
SMILESCC1(C)NC(=S)Oc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNOS/c1-10(2)7-5-6(11)3-4-8(7)13-9(14)12-10/h3-5H,1-2H3,(H,12,14)
InChIKeyIDCWKWZOZXQHOQ-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.95
Rot. Bonds

About 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione

6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione (PubChem CID 87064570) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione.

Molecular Properties

Compound Name6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione
PubChem CID87064570
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC Name6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione
SMILESCC1(C)NC(=S)Oc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNOS/c1-10(2)7-5-6(11)3-4-8(7)13-9(14)12-10/h3-5H,1-2H3,(H,12,14)
InChIKeyIDCWKWZOZXQHOQ-UHFFFAOYSA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.95
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 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione?
The IUPAC name of 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione (CID 87064570) is 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione.
What is the SMILES notation for 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione?
The canonical SMILES for 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione is CC1(C)NC(=S)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione?
The InChIKey is IDCWKWZOZXQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c1-10(2)7-5-6(11)3-4-8(7)13-9(14)12-10/h3-5H,1-2H3,(H,12,14).
What are the key properties of 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione?
6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione has a molecular weight of 272.17 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,4-dimethyl-3H-1,3-benzoxazine-2-thione is sourced from PubChem (CID 87064570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).