1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene

C12H10S — CID 71309031

IUPAC1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene
SMILES[2H]c1c([2H])c([2H])c(Sc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyLTYMSROWYAPPGB-LHNTUAQVSA-N
MW196.34 g/mol
LogP3.84
Rot. Bonds2

About 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene

1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene (PubChem CID 71309031) has the molecular formula C12H10S and a molecular weight of 196.34 g/mol. Its IUPAC name is 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene
PubChem CID71309031
Molecular FormulaC12H10S
Molecular Weight196.34 g/mol
Exact Mass196.11
IUPAC Name1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene
SMILES[2H]c1c([2H])c([2H])c(Sc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
InChIKeyLTYMSROWYAPPGB-LHNTUAQVSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene?
The IUPAC name of 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene (CID 71309031) is 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene.
What is the SMILES notation for 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene?
The canonical SMILES for 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene is [2H]c1c([2H])c([2H])c(Sc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene?
The InChIKey is LTYMSROWYAPPGB-LHNTUAQVSA-N. The full InChI is InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D.
What are the key properties of 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene?
1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene has a molecular weight of 196.34 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)sulfanylbenzene is sourced from PubChem (CID 71309031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).