(1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene

C13H18 — CID 102270308

IUPAC(1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H18/c1-9-10(2)13(3,4)12-8-6-5-7-11(9)12/h5-10H,1-4H3/t9-,10-/m0/s1/i3D3,4D3
InChIKeyIGAOVIZPLVMHOI-SWNALSBBSA-N
MW180.32 g/mol
LogP3.72
Rot. Bonds2

About (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene

(1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene (PubChem CID 102270308) has the molecular formula C13H18 and a molecular weight of 180.32 g/mol. Its IUPAC name is (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene.

Molecular Properties

Compound Name(1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene
PubChem CID102270308
Molecular FormulaC13H18
Molecular Weight180.32 g/mol
Exact Mass180.18
IUPAC Name(1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2[C@@H](C)[C@@H]1C
InChIInChI=1S/C13H18/c1-9-10(2)13(3,4)12-8-6-5-7-11(9)12/h5-10H,1-4H3/t9-,10-/m0/s1/i3D3,4D3
InChIKeyIGAOVIZPLVMHOI-SWNALSBBSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene?
The IUPAC name of (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene (CID 102270308) is (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene.
What is the SMILES notation for (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene?
The canonical SMILES for (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2ccccc2[C@@H](C)[C@@H]1C.
What is the InChIKey of (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene?
The InChIKey is IGAOVIZPLVMHOI-SWNALSBBSA-N. The full InChI is InChI=1S/C13H18/c1-9-10(2)13(3,4)12-8-6-5-7-11(9)12/h5-10H,1-4H3/t9-,10-/m0/s1/i3D3,4D3.
What are the key properties of (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene?
(1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene has a molecular weight of 180.32 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1,2-dimethyl-3,3-bis(trideuteriomethyl)-1,2-dihydroindene is sourced from PubChem (CID 102270308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).