3,4,5,7-tetrahydro-1H-2,6-benzodithionine

C11H14S2 — CID 4577606

IUPAC3,4,5,7-tetrahydro-1H-2,6-benzodithionine
SMILESc1ccc2c(c1)CSCCCSC2
InChIInChI=1S/C11H14S2/c1-2-5-11-9-13-7-3-6-12-8-10(11)4-1/h1-2,4-5H,3,6-9H2
InChIKeyDMFMYCCQCSQPRQ-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.56
Rot. Bonds

About 3,4,5,7-tetrahydro-1H-2,6-benzodithionine

3,4,5,7-tetrahydro-1H-2,6-benzodithionine (PubChem CID 4577606) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 3,4,5,7-tetrahydro-1H-2,6-benzodithionine.

Molecular Properties

Compound Name3,4,5,7-tetrahydro-1H-2,6-benzodithionine
PubChem CID4577606
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name3,4,5,7-tetrahydro-1H-2,6-benzodithionine
SMILESc1ccc2c(c1)CSCCCSC2
InChIInChI=1S/C11H14S2/c1-2-5-11-9-13-7-3-6-12-8-10(11)4-1/h1-2,4-5H,3,6-9H2
InChIKeyDMFMYCCQCSQPRQ-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,7-tetrahydro-1H-2,6-benzodithionine?
The IUPAC name of 3,4,5,7-tetrahydro-1H-2,6-benzodithionine (CID 4577606) is 3,4,5,7-tetrahydro-1H-2,6-benzodithionine.
What is the SMILES notation for 3,4,5,7-tetrahydro-1H-2,6-benzodithionine?
The canonical SMILES for 3,4,5,7-tetrahydro-1H-2,6-benzodithionine is c1ccc2c(c1)CSCCCSC2.
What is the InChIKey of 3,4,5,7-tetrahydro-1H-2,6-benzodithionine?
The InChIKey is DMFMYCCQCSQPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-2-5-11-9-13-7-3-6-12-8-10(11)4-1/h1-2,4-5H,3,6-9H2.
What are the key properties of 3,4,5,7-tetrahydro-1H-2,6-benzodithionine?
3,4,5,7-tetrahydro-1H-2,6-benzodithionine has a molecular weight of 210.37 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7-tetrahydro-1H-2,6-benzodithionine is sourced from PubChem (CID 4577606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).