4,7-dipropoxy-1,2,3-benzodithiaselenole

C12H16O2S2Se — CID 134997086

IUPAC4,7-dipropoxy-1,2,3-benzodithiaselenole
SMILESCCCOc1ccc(OCCC)c2c1SS[Se]2
InChIInChI=1S/C12H16O2S2Se/c1-3-7-13-9-5-6-10(14-8-4-2)12-11(9)15-16-17-12/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCLMRQJWBYZTBGG-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.26
Rot. Bonds6

About 4,7-dipropoxy-1,2,3-benzodithiaselenole

4,7-dipropoxy-1,2,3-benzodithiaselenole (PubChem CID 134997086) has the molecular formula C12H16O2S2Se and a molecular weight of 335.35 g/mol. Its IUPAC name is 4,7-dipropoxy-1,2,3-benzodithiaselenole.

Molecular Properties

Compound Name4,7-dipropoxy-1,2,3-benzodithiaselenole
PubChem CID134997086
Molecular FormulaC12H16O2S2Se
Molecular Weight335.35 g/mol
Exact Mass335.98
IUPAC Name4,7-dipropoxy-1,2,3-benzodithiaselenole
SMILESCCCOc1ccc(OCCC)c2c1SS[Se]2
InChIInChI=1S/C12H16O2S2Se/c1-3-7-13-9-5-6-10(14-8-4-2)12-11(9)15-16-17-12/h5-6H,3-4,7-8H2,1-2H3
InChIKeyCLMRQJWBYZTBGG-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,7-dibutoxy-4,10-di(propan-2-yl)benzo[c][1,5,2,6]benzodithiadiselenocine
CID 102239666
2,5-dipropoxythiophene
CID 18915039
4-propoxybenzene-1,3-diamine
CID 69462115
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
3,4-dipropoxybenzenethiol
CID 28939740
1,2,3-tribromo-4-propoxybenzene
CID 70578874
4-(3,4-dipropoxyphenyl)aniline
CID 61026286
2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 154277902
3-(3,4-dipropoxyphenyl)-N-methylbutan-2-amine
CID 66436778
2-ethyl-3-propoxythiophene
CID 138534180
2-methyl-3-propoxyaniline
CID 23134606
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924

Frequently Asked Questions

What is the IUPAC name of 4,7-dipropoxy-1,2,3-benzodithiaselenole?
The IUPAC name of 4,7-dipropoxy-1,2,3-benzodithiaselenole (CID 134997086) is 4,7-dipropoxy-1,2,3-benzodithiaselenole.
What is the SMILES notation for 4,7-dipropoxy-1,2,3-benzodithiaselenole?
The canonical SMILES for 4,7-dipropoxy-1,2,3-benzodithiaselenole is CCCOc1ccc(OCCC)c2c1SS[Se]2.
What is the InChIKey of 4,7-dipropoxy-1,2,3-benzodithiaselenole?
The InChIKey is CLMRQJWBYZTBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S2Se/c1-3-7-13-9-5-6-10(14-8-4-2)12-11(9)15-16-17-12/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 4,7-dipropoxy-1,2,3-benzodithiaselenole?
4,7-dipropoxy-1,2,3-benzodithiaselenole has a molecular weight of 335.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dipropoxy-1,2,3-benzodithiaselenole is sourced from PubChem (CID 134997086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).