6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole

C24H22O3S2 — CID 10884346

IUPAC6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole
SMILESCOc1cc(C2SCCCS2)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C24H22O3S2/c1-25-20-15-17(23-28-13-8-14-29-23)16-21-22(20)27-24(26-21,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15-16,23H,8,13-14H2,1H3
InChIKeyLLBOWRABBSASOT-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.24
Rot. Bonds4

About 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole

6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole (PubChem CID 10884346) has the molecular formula C24H22O3S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole.

Molecular Properties

Compound Name6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole
PubChem CID10884346
Molecular FormulaC24H22O3S2
Molecular Weight422.57 g/mol
Exact Mass422.10
IUPAC Name6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole
SMILESCOc1cc(C2SCCCS2)cc2c1OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C24H22O3S2/c1-25-20-15-17(23-28-13-8-14-29-23)16-21-22(20)27-24(26-21,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15-16,23H,8,13-14H2,1H3
InChIKeyLLBOWRABBSASOT-UHFFFAOYSA-N
XLogP6.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole?
The IUPAC name of 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole (CID 10884346) is 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole.
What is the SMILES notation for 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole?
The canonical SMILES for 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole is COc1cc(C2SCCCS2)cc2c1OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole?
The InChIKey is LLBOWRABBSASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3S2/c1-25-20-15-17(23-28-13-8-14-29-23)16-21-22(20)27-24(26-21,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12,15-16,23H,8,13-14H2,1H3.
What are the key properties of 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole?
6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole has a molecular weight of 422.57 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dithian-2-yl)-4-methoxy-2,2-diphenyl-1,3-benzodioxole is sourced from PubChem (CID 10884346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).