3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione

C15H9Cl2NOS2 — CID 46838659

IUPAC3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
SMILESS=c1oc2ccccc2c(=S)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NOS2/c16-11-6-5-9(7-12(11)17)8-18-14(20)10-3-1-2-4-13(10)19-15(18)21/h1-7H,8H2
InChIKeyFOLBYLWMMSCQMG-UHFFFAOYSA-N
MW354.28 g/mol
LogP6.05
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione

3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione (PubChem CID 46838659) has the molecular formula C15H9Cl2NOS2 and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
PubChem CID46838659
Molecular FormulaC15H9Cl2NOS2
Molecular Weight354.28 g/mol
Exact Mass352.95
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione
SMILESS=c1oc2ccccc2c(=S)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H9Cl2NOS2/c16-11-6-5-9(7-12(11)17)8-18-14(20)10-3-1-2-4-13(10)19-15(18)21/h1-7H,8H2
InChIKeyFOLBYLWMMSCQMG-UHFFFAOYSA-N
XLogP6.05
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.28
LogP ≤ 56.05
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 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione (CID 46838659) is 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione is S=c1oc2ccccc2c(=S)n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
The InChIKey is FOLBYLWMMSCQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NOS2/c16-11-6-5-9(7-12(11)17)8-18-14(20)10-3-1-2-4-13(10)19-15(18)21/h1-7H,8H2.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione?
3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione has a molecular weight of 354.28 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazine-2,4-dithione is sourced from PubChem (CID 46838659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).