6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione

C15H9ClFNOS2 — CID 46838523

IUPAC6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
SMILESFc1ccc(Cn2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C15H9ClFNOS2/c16-10-3-6-13-12(7-10)14(20)18(15(21)19-13)8-9-1-4-11(17)5-2-9/h1-7H,8H2
InChIKeyUQTQJDMIZRWQTE-UHFFFAOYSA-N
MW337.83 g/mol
LogP5.53
Rot. Bonds2

About 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione

6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione (PubChem CID 46838523) has the molecular formula C15H9ClFNOS2 and a molecular weight of 337.83 g/mol. Its IUPAC name is 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
PubChem CID46838523
Molecular FormulaC15H9ClFNOS2
Molecular Weight337.83 g/mol
Exact Mass336.98
IUPAC Name6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
SMILESFc1ccc(Cn2c(=S)oc3ccc(Cl)cc3c2=S)cc1
InChIInChI=1S/C15H9ClFNOS2/c16-10-3-6-13-12(7-10)14(20)18(15(21)19-13)8-9-1-4-11(17)5-2-9/h1-7H,8H2
InChIKeyUQTQJDMIZRWQTE-UHFFFAOYSA-N
XLogP5.53
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.83
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione (CID 46838523) is 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione is Fc1ccc(Cn2c(=S)oc3ccc(Cl)cc3c2=S)cc1.
What is the InChIKey of 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
The InChIKey is UQTQJDMIZRWQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNOS2/c16-10-3-6-13-12(7-10)14(20)18(15(21)19-13)8-9-1-4-11(17)5-2-9/h1-7H,8H2.
What are the key properties of 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione has a molecular weight of 337.83 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 46838523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).