(4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine

C14H20N2O2S2 — CID 125180183

IUPAC(4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3NCCS[C@H]3C2)cc1
InChIInChI=1S/C14H20N2O2S2/c1-11-2-4-12(5-3-11)20(17,18)16-8-6-13-14(10-16)19-9-7-15-13/h2-5,13-15H,6-10H2,1H3/t13-,14-/m0/s1
InChIKeyRDBZGGDYXYAFFO-KBPBESRZSA-N
MW312.46 g/mol
LogP1.46
Rot. Bonds2

About (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine

(4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine (PubChem CID 125180183) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine.

Molecular Properties

Compound Name(4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine
PubChem CID125180183
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name(4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3NCCS[C@H]3C2)cc1
InChIInChI=1S/C14H20N2O2S2/c1-11-2-4-12(5-3-11)20(17,18)16-8-6-13-14(10-16)19-9-7-15-13/h2-5,13-15H,6-10H2,1H3/t13-,14-/m0/s1
InChIKeyRDBZGGDYXYAFFO-KBPBESRZSA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
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CID 174594643
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
3-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 132966939

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine?
The IUPAC name of (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine (CID 125180183) is (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine.
What is the SMILES notation for (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine?
The canonical SMILES for (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine is Cc1ccc(S(=O)(=O)N2CC[C@@H]3NCCS[C@H]3C2)cc1.
What is the InChIKey of (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine?
The InChIKey is RDBZGGDYXYAFFO-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-11-2-4-12(5-3-11)20(17,18)16-8-6-13-14(10-16)19-9-7-15-13/h2-5,13-15H,6-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine?
(4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine has a molecular weight of 312.46 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-(4-methylphenyl)sulfonyl-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]thiazine is sourced from PubChem (CID 125180183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).