2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine

C18H25NO3S2 — CID 156650286

IUPAC2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine
SMILESC[C@H](OC1=NC(c2ccc(S(C)(=O)=O)cc2)CCC1)C1CCCS1
InChIInChI=1S/C18H25NO3S2/c1-13(17-6-4-12-23-17)22-18-7-3-5-16(19-18)14-8-10-15(11-9-14)24(2,20)21/h8-11,13,16-17H,3-7,12H2,1-2H3/t13-,16?,17?/m0/s1
InChIKeyBRJAYEIPDUORIW-IGEOTXOUSA-N
MW367.54 g/mol
LogP4.01
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine

2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine (PubChem CID 156650286) has the molecular formula C18H25NO3S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine
PubChem CID156650286
Molecular FormulaC18H25NO3S2
Molecular Weight367.54 g/mol
Exact Mass367.13
IUPAC Name2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine
SMILESC[C@H](OC1=NC(c2ccc(S(C)(=O)=O)cc2)CCC1)C1CCCS1
InChIInChI=1S/C18H25NO3S2/c1-13(17-6-4-12-23-17)22-18-7-3-5-16(19-18)14-8-10-15(11-9-14)24(2,20)21/h8-11,13,16-17H,3-7,12H2,1-2H3/t13-,16?,17?/m0/s1
InChIKeyBRJAYEIPDUORIW-IGEOTXOUSA-N
XLogP4.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine?
The IUPAC name of 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine (CID 156650286) is 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine is C[C@H](OC1=NC(c2ccc(S(C)(=O)=O)cc2)CCC1)C1CCCS1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine?
The InChIKey is BRJAYEIPDUORIW-IGEOTXOUSA-N. The full InChI is InChI=1S/C18H25NO3S2/c1-13(17-6-4-12-23-17)22-18-7-3-5-16(19-18)14-8-10-15(11-9-14)24(2,20)21/h8-11,13,16-17H,3-7,12H2,1-2H3/t13-,16?,17?/m0/s1.
What are the key properties of 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine?
2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine has a molecular weight of 367.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-6-[(1S)-1-(thiolan-2-yl)ethoxy]-2,3,4,5-tetrahydropyridine is sourced from PubChem (CID 156650286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).