(1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene

C12H10S — CID 10726295

IUPAC(1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene
SMILES[2H][C@]12C3C=C(Sc4ccccc4)C1[C@@]32[2H]
InChIInChI=1S/C12H10S/c1-2-4-7(5-3-1)13-9-6-8-10-11(8)12(9)10/h1-6,8,10-12H/t8?,10-,11+,12?/i10D,11D
InChIKeyLDNSBEUPFIBFLA-XTOYMWIRSA-N
MW188.29 g/mol
LogP3.17
Rot. Bonds2

About (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene

(1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene (PubChem CID 10726295) has the molecular formula C12H10S and a molecular weight of 188.29 g/mol. Its IUPAC name is (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene.

Molecular Properties

Compound Name(1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene
PubChem CID10726295
Molecular FormulaC12H10S
Molecular Weight188.29 g/mol
Exact Mass188.06
IUPAC Name(1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene
SMILES[2H][C@]12C3C=C(Sc4ccccc4)C1[C@@]32[2H]
InChIInChI=1S/C12H10S/c1-2-4-7(5-3-1)13-9-6-8-10-11(8)12(9)10/h1-6,8,10-12H/t8?,10-,11+,12?/i10D,11D
InChIKeyLDNSBEUPFIBFLA-XTOYMWIRSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene?
The IUPAC name of (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene (CID 10726295) is (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene.
What is the SMILES notation for (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene?
The canonical SMILES for (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene is [2H][C@]12C3C=C(Sc4ccccc4)C1[C@@]32[2H].
What is the InChIKey of (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene?
The InChIKey is LDNSBEUPFIBFLA-XTOYMWIRSA-N. The full InChI is InChI=1S/C12H10S/c1-2-4-7(5-3-1)13-9-6-8-10-11(8)12(9)10/h1-6,8,10-12H/t8?,10-,11+,12?/i10D,11D.
What are the key properties of (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene?
(1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene has a molecular weight of 188.29 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-1,6-dideuterio-3-phenylsulfanyltricyclo[3.1.0.02,6]hex-3-ene is sourced from PubChem (CID 10726295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).