5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine

C16H22N2O3S2 — CID 156650422

IUPAC5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine
SMILESCS(=O)(=O)c1ccc(C2=NC(SC[C@H]3CCCO3)CNC2)cc1
InChIInChI=1S/C16H22N2O3S2/c1-23(19,20)14-6-4-12(5-7-14)15-9-17-10-16(18-15)22-11-13-3-2-8-21-13/h4-7,13,16-17H,2-3,8-11H2,1H3/t13-,16?/m1/s1
InChIKeyADQXCKRJQJBKKY-JBZHPUCOSA-N
MW354.50 g/mol
LogP1.72
Rot. Bonds5

About 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine

5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine (PubChem CID 156650422) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine.

Molecular Properties

Compound Name5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine
PubChem CID156650422
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine
SMILESCS(=O)(=O)c1ccc(C2=NC(SC[C@H]3CCCO3)CNC2)cc1
InChIInChI=1S/C16H22N2O3S2/c1-23(19,20)14-6-4-12(5-7-14)15-9-17-10-16(18-15)22-11-13-3-2-8-21-13/h4-7,13,16-17H,2-3,8-11H2,1H3/t13-,16?/m1/s1
InChIKeyADQXCKRJQJBKKY-JBZHPUCOSA-N
XLogP1.72
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine?
The IUPAC name of 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine (CID 156650422) is 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine.
What is the SMILES notation for 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine?
The canonical SMILES for 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine is CS(=O)(=O)c1ccc(C2=NC(SC[C@H]3CCCO3)CNC2)cc1.
What is the InChIKey of 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine?
The InChIKey is ADQXCKRJQJBKKY-JBZHPUCOSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-23(19,20)14-6-4-12(5-7-14)15-9-17-10-16(18-15)22-11-13-3-2-8-21-13/h4-7,13,16-17H,2-3,8-11H2,1H3/t13-,16?/m1/s1.
What are the key properties of 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine?
5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine has a molecular weight of 354.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,3,6-tetrahydropyrazine is sourced from PubChem (CID 156650422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).