(2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene

C8H8S — CID 146028890

IUPAC(2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene
SMILES[2H][C@]1([3H])Sc2ccccc2[C@@]1([2H])[3H]
InChIInChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2/i5TD,6TD/t5-,6+/m0/s1
InChIKeyYJUFGFXVASPYFQ-CCVDMVTBSA-N
MW142.25 g/mol
LogP2.33
Rot. Bonds

About (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene

(2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene (PubChem CID 146028890) has the molecular formula C8H8S and a molecular weight of 142.25 g/mol. Its IUPAC name is (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene.

Molecular Properties

Compound Name(2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene
PubChem CID146028890
Molecular FormulaC8H8S
Molecular Weight142.25 g/mol
Exact Mass142.06
IUPAC Name(2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene
SMILES[2H][C@]1([3H])Sc2ccccc2[C@@]1([2H])[3H]
InChIInChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2/i5TD,6TD/t5-,6+/m0/s1
InChIKeyYJUFGFXVASPYFQ-CCVDMVTBSA-N
XLogP2.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene?
The IUPAC name of (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene (CID 146028890) is (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene.
What is the SMILES notation for (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene?
The canonical SMILES for (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene is [2H][C@]1([3H])Sc2ccccc2[C@@]1([2H])[3H].
What is the InChIKey of (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene?
The InChIKey is YJUFGFXVASPYFQ-CCVDMVTBSA-N. The full InChI is InChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2/i5TD,6TD/t5-,6+/m0/s1.
What are the key properties of (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene?
(2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene has a molecular weight of 142.25 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dideuterio-2,3-ditritio-1-benzothiophene is sourced from PubChem (CID 146028890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).