benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane

C17H22S6 — CID 143203352

IUPACbenzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane
SMILESCCC.SC1Sc2ccccc2SC1S.Sc1ccccc1S
InChIInChI=1S/C8H8S4.C6H6S2.C3H8/c9-7-8(10)12-6-4-2-1-3-5(6)11-7;7-5-3-1-2-4-6(5)8;1-3-2/h1-4,7-10H;1-4,7-8H;3H2,1-2H3
InChIKeyDQNWRLBROJVOTM-UHFFFAOYSA-N
MW418.77 g/mol
LogP7.08
Rot. Bonds

About benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane

benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane (PubChem CID 143203352) has the molecular formula C17H22S6 and a molecular weight of 418.77 g/mol. Its IUPAC name is benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane.

Molecular Properties

Compound Namebenzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane
PubChem CID143203352
Molecular FormulaC17H22S6
Molecular Weight418.77 g/mol
Exact Mass418.00
IUPAC Namebenzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane
SMILESCCC.SC1Sc2ccccc2SC1S.Sc1ccccc1S
InChIInChI=1S/C8H8S4.C6H6S2.C3H8/c9-7-8(10)12-6-4-2-1-3-5(6)11-7;7-5-3-1-2-4-6(5)8;1-3-2/h1-4,7-10H;1-4,7-8H;3H2,1-2H3
InChIKeyDQNWRLBROJVOTM-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.77
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane?
The IUPAC name of benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane (CID 143203352) is benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane.
What is the SMILES notation for benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane?
The canonical SMILES for benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane is CCC.SC1Sc2ccccc2SC1S.Sc1ccccc1S.
What is the InChIKey of benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane?
The InChIKey is DQNWRLBROJVOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8S4.C6H6S2.C3H8/c9-7-8(10)12-6-4-2-1-3-5(6)11-7;7-5-3-1-2-4-6(5)8;1-3-2/h1-4,7-10H;1-4,7-8H;3H2,1-2H3.
What are the key properties of benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane?
benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane has a molecular weight of 418.77 g/mol, XLogP of 7.08, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-dithiol;2,3-dihydro-1,4-benzodithiine-2,3-dithiol;propane is sourced from PubChem (CID 143203352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).