1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane

C13H23NO2S — CID 144607446

IUPAC1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane
SMILESCC.Cc1ccc(N2CCS(O)(O)CC2)cc1
InChIInChI=1S/C11H17NO2S.C2H6/c1-10-2-4-11(5-3-10)12-6-8-15(13,14)9-7-12;1-2/h2-5,13-14H,6-9H2,1H3;1-2H3
InChIKeyAEZVAAYFEHNEJL-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.59
Rot. Bonds1

About 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane

1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane (PubChem CID 144607446) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane.

Molecular Properties

Compound Name1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane
PubChem CID144607446
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane
SMILESCC.Cc1ccc(N2CCS(O)(O)CC2)cc1
InChIInChI=1S/C11H17NO2S.C2H6/c1-10-2-4-11(5-3-10)12-6-8-15(13,14)9-7-12;1-2/h2-5,13-14H,6-9H2,1H3;1-2H3
InChIKeyAEZVAAYFEHNEJL-UHFFFAOYSA-N
XLogP3.59
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106
ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
CID 143579449
4,4-difluoro-1-(4-methylphenyl)piperidine;ethane
CID 145061539
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
ethane;1-(4-methylphenyl)pyrrolidine;prop-1-ene
CID 145031830
ethane;2-hydroxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
CID 177161968
1,3-bis(4-methylphenyl)-1,3-diazinane
CID 22020050
ethane;(4-methylphenyl)-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazene
CID 157373423
2-methyl-7-(4-methylphenyl)-2,7-diazaspiro[3.5]nonane
CID 163257013
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
8-(4-methylphenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 152824720

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane?
The IUPAC name of 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane (CID 144607446) is 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane.
What is the SMILES notation for 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane?
The canonical SMILES for 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane is CC.Cc1ccc(N2CCS(O)(O)CC2)cc1.
What is the InChIKey of 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane?
The InChIKey is AEZVAAYFEHNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S.C2H6/c1-10-2-4-11(5-3-10)12-6-8-15(13,14)9-7-12;1-2/h2-5,13-14H,6-9H2,1H3;1-2H3.
What are the key properties of 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane?
1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane has a molecular weight of 257.40 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-4-(4-methylphenyl)-1,4-thiazinane;ethane is sourced from PubChem (CID 144607446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).