1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene

C12H10S — CID 102005676

IUPAC1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene
SMILES[3H]c1c([3H])c([3H])c(Sc2ccccc2)c([3H])c1[3H]
InChIInChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/i1T,3T,4T,7T,8T
InChIKeyLTYMSROWYAPPGB-XSRMNTKQSA-N
MW196.32 g/mol
LogP3.84
Rot. Bonds2

About 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene

1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene (PubChem CID 102005676) has the molecular formula C12H10S and a molecular weight of 196.32 g/mol. Its IUPAC name is 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene.

Molecular Properties

Compound Name1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene
PubChem CID102005676
Molecular FormulaC12H10S
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene
SMILES[3H]c1c([3H])c([3H])c(Sc2ccccc2)c([3H])c1[3H]
InChIInChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/i1T,3T,4T,7T,8T
InChIKeyLTYMSROWYAPPGB-XSRMNTKQSA-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 ≤ 500196.32
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-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene?
The IUPAC name of 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene (CID 102005676) is 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene.
What is the SMILES notation for 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene?
The canonical SMILES for 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene is [3H]c1c([3H])c([3H])c(Sc2ccccc2)c([3H])c1[3H].
What is the InChIKey of 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene?
The InChIKey is LTYMSROWYAPPGB-XSRMNTKQSA-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/i1T,3T,4T,7T,8T.
What are the key properties of 1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene?
1-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene has a molecular weight of 196.32 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-phenylsulfanyl-2,3,4,5,6-pentatritiobenzene is sourced from PubChem (CID 102005676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).