2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole

C16H16O4P2S4 — CID 139170767

IUPAC2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole
SMILESCOc1cc2c(cc1OC)SP(P1Sc3cc(OC)c(OC)cc3S1)S2
InChIInChI=1S/C16H16O4P2S4/c1-17-9-5-13-14(6-10(9)18-2)24-21(23-13)22-25-15-7-11(19-3)12(20-4)8-16(15)26-22/h5-8H,1-4H3
InChIKeyFKFWJOSVYUKXNE-UHFFFAOYSA-N
MW462.52 g/mol
LogP7.36
Rot. Bonds5

About 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole

2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole (PubChem CID 139170767) has the molecular formula C16H16O4P2S4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole.

Molecular Properties

Compound Name2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole
PubChem CID139170767
Molecular FormulaC16H16O4P2S4
Molecular Weight462.52 g/mol
Exact Mass461.94
IUPAC Name2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole
SMILESCOc1cc2c(cc1OC)SP(P1Sc3cc(OC)c(OC)cc3S1)S2
InChIInChI=1S/C16H16O4P2S4/c1-17-9-5-13-14(6-10(9)18-2)24-21(23-13)22-25-15-7-11(19-3)12(20-4)8-16(15)26-22/h5-8H,1-4H3
InChIKeyFKFWJOSVYUKXNE-UHFFFAOYSA-N
XLogP7.36
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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5,6-dimethoxy-1,3-dihydro-2-benzothiophene
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2,3,7,8-tetramethoxytelluranthrene
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CID 102452050
3,4-dimethoxyselenophene
CID 139038228
6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinoxaline
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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole?
The IUPAC name of 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole (CID 139170767) is 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole.
What is the SMILES notation for 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole?
The canonical SMILES for 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole is COc1cc2c(cc1OC)SP(P1Sc3cc(OC)c(OC)cc3S1)S2.
What is the InChIKey of 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole?
The InChIKey is FKFWJOSVYUKXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4P2S4/c1-17-9-5-13-14(6-10(9)18-2)24-21(23-13)22-25-15-7-11(19-3)12(20-4)8-16(15)26-22/h5-8H,1-4H3.
What are the key properties of 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole?
2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole has a molecular weight of 462.52 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-1,3,2-benzodithiaphosphol-2-yl)-5,6-dimethoxy-1,3,2-benzodithiaphosphole is sourced from PubChem (CID 139170767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).