3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene

C15H8Cl2N2O2S — CID 3474348

IUPAC3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESClc1ccc(C2=NC3=S(O2)OC(c2ccc(Cl)cc2)=N3)cc1
InChIInChI=1S/C15H8Cl2N2O2S/c16-11-5-1-9(2-6-11)13-18-15-19-14(21-22(15)20-13)10-3-7-12(17)8-4-10/h1-8H
InChIKeyYNYVRBIYICHBMT-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.43
Rot. Bonds2

About 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene

3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene (PubChem CID 3474348) has the molecular formula C15H8Cl2N2O2S and a molecular weight of 351.21 g/mol. Its IUPAC name is 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene.

Molecular Properties

Compound Name3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene
PubChem CID3474348
Molecular FormulaC15H8Cl2N2O2S
Molecular Weight351.21 g/mol
Exact Mass349.97
IUPAC Name3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene
SMILESClc1ccc(C2=NC3=S(O2)OC(c2ccc(Cl)cc2)=N3)cc1
InChIInChI=1S/C15H8Cl2N2O2S/c16-11-5-1-9(2-6-11)13-18-15-19-14(21-22(15)20-13)10-3-7-12(17)8-4-10/h1-8H
InChIKeyYNYVRBIYICHBMT-UHFFFAOYSA-N
XLogP4.43
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
2-(4-chlorophenyl)-4H-1,3-benzoxazine
CID 19099047
(4-chlorophenyl)methylphosphane
CID 21076076
3,6-bis(4-chlorophenyl)pyridazine
CID 11197367
azane;1,4-dichlorobenzene
CID 69330361
2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione
CID 4120941
4-(4-chlorophenyl)-2-[4-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 67533408
1-[4-(4-chlorophenyl)phenyl]-N-phosphanylmethanamine
CID 143489963
4-(bromomethyl)-2-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 67522532
5-(4-chlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-carbaldehyde
CID 174487593
(4E)-2-(4-chlorophenyl)-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 18524134
4-(4-chlorophenyl)benzoyl iodide
CID 90184448

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The IUPAC name of 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene (CID 3474348) is 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene.
What is the SMILES notation for 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The canonical SMILES for 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene is Clc1ccc(C2=NC3=S(O2)OC(c2ccc(Cl)cc2)=N3)cc1.
What is the InChIKey of 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
The InChIKey is YNYVRBIYICHBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N2O2S/c16-11-5-1-9(2-6-11)13-18-15-19-14(21-22(15)20-13)10-3-7-12(17)8-4-10/h1-8H.
What are the key properties of 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene?
3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene has a molecular weight of 351.21 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(4-chlorophenyl)-2,8-dioxa-1λ4-thia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene is sourced from PubChem (CID 3474348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).