2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

C27H28N2O2S2 — CID 51689602

IUPAC2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@@]3(O)CCCC[C@@H]3[S@](C)=O)n2)cc1
InChIInChI=1S/C27H28N2O2S2/c1-19-11-13-21(14-12-19)24-16-22(20-8-4-3-5-9-20)23(17-28)26(29-24)32-18-27(30)15-7-6-10-25(27)33(2)31/h3-5,8-9,11-14,16,25,30H,6-7,10,15,18H2,1-2H3/t25-,27-,33-/m0/s1
InChIKeyWRVNLOJHUUABST-SUPILHGUSA-N
MW476.67 g/mol
LogP5.74
Rot. Bonds6

About 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 51689602) has the molecular formula C27H28N2O2S2 and a molecular weight of 476.67 g/mol. Its IUPAC name is 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID51689602
Molecular FormulaC27H28N2O2S2
Molecular Weight476.67 g/mol
Exact Mass476.16
IUPAC Name2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@@]3(O)CCCC[C@@H]3[S@](C)=O)n2)cc1
InChIInChI=1S/C27H28N2O2S2/c1-19-11-13-21(14-12-19)24-16-22(20-8-4-3-5-9-20)23(17-28)26(29-24)32-18-27(30)15-7-6-10-25(27)33(2)31/h3-5,8-9,11-14,16,25,30H,6-7,10,15,18H2,1-2H3/t25-,27-,33-/m0/s1
InChIKeyWRVNLOJHUUABST-SUPILHGUSA-N
XLogP5.74
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (CID 51689602) is 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SC[C@@]3(O)CCCC[C@@H]3[S@](C)=O)n2)cc1.
What is the InChIKey of 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is WRVNLOJHUUABST-SUPILHGUSA-N. The full InChI is InChI=1S/C27H28N2O2S2/c1-19-11-13-21(14-12-19)24-16-22(20-8-4-3-5-9-20)23(17-28)26(29-24)32-18-27(30)15-7-6-10-25(27)33(2)31/h3-5,8-9,11-14,16,25,30H,6-7,10,15,18H2,1-2H3/t25-,27-,33-/m0/s1.
What are the key properties of 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 476.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-1-hydroxy-2-[(S)-methylsulfinyl]cyclohexyl]methylsulfanyl]-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 51689602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).