2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol

C20H19NOS — CID 130205324

IUPAC2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol
SMILESCc1cc(-c2ccc(CSc3ccccc3)nc2)cc(C)c1O
InChIInChI=1S/C20H19NOS/c1-14-10-17(11-15(2)20(14)22)16-8-9-18(21-12-16)13-23-19-6-4-3-5-7-19/h3-12,22H,13H2,1-2H3
InChIKeyNNNPZMJLDWWDAG-UHFFFAOYSA-N
MW321.44 g/mol
LogP5.36
Rot. Bonds4

About 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol

2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol (PubChem CID 130205324) has the molecular formula C20H19NOS and a molecular weight of 321.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol
PubChem CID130205324
Molecular FormulaC20H19NOS
Molecular Weight321.44 g/mol
Exact Mass321.12
IUPAC Name2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol
SMILESCc1cc(-c2ccc(CSc3ccccc3)nc2)cc(C)c1O
InChIInChI=1S/C20H19NOS/c1-14-10-17(11-15(2)20(14)22)16-8-9-18(21-12-16)13-23-19-6-4-3-5-7-19/h3-12,22H,13H2,1-2H3
InChIKeyNNNPZMJLDWWDAG-UHFFFAOYSA-N
XLogP5.36
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol?
The IUPAC name of 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol (CID 130205324) is 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol is Cc1cc(-c2ccc(CSc3ccccc3)nc2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol?
The InChIKey is NNNPZMJLDWWDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NOS/c1-14-10-17(11-15(2)20(14)22)16-8-9-18(21-12-16)13-23-19-6-4-3-5-7-19/h3-12,22H,13H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol?
2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol has a molecular weight of 321.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[6-(phenylsulfanylmethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 130205324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).