6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione

C16H13ClFNOS — CID 10087446

IUPAC6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21
InChIInChI=1S/C16H13ClFNOS/c1-16(2)13-7-9(3-4-14(13)19-15(21)20-16)10-5-11(17)8-12(18)6-10/h3-8H,1-2H3,(H,19,21)
InChIKeyJGZLNKUOAMAIAG-UHFFFAOYSA-N
MW321.80 g/mol
LogP5.11
Rot. Bonds1

About 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione

6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione (PubChem CID 10087446) has the molecular formula C16H13ClFNOS and a molecular weight of 321.80 g/mol. Its IUPAC name is 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
PubChem CID10087446
Molecular FormulaC16H13ClFNOS
Molecular Weight321.80 g/mol
Exact Mass321.04
IUPAC Name6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione
SMILESCC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21
InChIInChI=1S/C16H13ClFNOS/c1-16(2)13-7-9(3-4-14(13)19-15(21)20-16)10-5-11(17)8-12(18)6-10/h3-8H,1-2H3,(H,19,21)
InChIKeyJGZLNKUOAMAIAG-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.80
LogP ≤ 55.11
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-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The IUPAC name of 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione (CID 10087446) is 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione is CC1(C)OC(=S)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
The InChIKey is JGZLNKUOAMAIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNOS/c1-16(2)13-7-9(3-4-14(13)19-15(21)20-16)10-5-11(17)8-12(18)6-10/h3-8H,1-2H3,(H,19,21).
What are the key properties of 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione?
6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione has a molecular weight of 321.80 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazine-2-thione is sourced from PubChem (CID 10087446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).