5-benzyl-1,4,5-oxathiazocane 4,4-dioxide

C12H17NO3S — CID 24816470

IUPAC5-benzyl-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccccc1
InChIInChI=1S/C12H17NO3S/c14-17(15)10-9-16-8-4-7-13(17)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyXNZGIPSETFRYRZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.24
Rot. Bonds2

About 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide

5-benzyl-1,4,5-oxathiazocane 4,4-dioxide (PubChem CID 24816470) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide.

Molecular Properties

Compound Name5-benzyl-1,4,5-oxathiazocane 4,4-dioxide
PubChem CID24816470
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-benzyl-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccccc1
InChIInChI=1S/C12H17NO3S/c14-17(15)10-9-16-8-4-7-13(17)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyXNZGIPSETFRYRZ-UHFFFAOYSA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,4-dichlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 25011379
4-benzyl-1,4-oxazepan-3-one
CID 46318286
2-[(4-fluorophenyl)methyl]thiazinane 1,1-dioxide
CID 82130195
4-[(1,1-dioxothiazinan-2-yl)methyl]aniline
CID 83824828
2-benzyl-1,2,6-thiadiazinane 1,1-dioxide
CID 42544149
1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-phenylpropan-2-one
CID 62023614
2-[(2,6-dichlorophenyl)methyl]thiazinane 1,1-dioxide
CID 134095007
2-[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]aniline
CID 131961220
[2-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]methanamine
CID 43619971
2-(thiophen-2-ylmethyl)-1,2-thiazolidine 1,1-dioxide
CID 82127178
2-[[3-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-3-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 167938218
2-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]-1,2-thiazolidine 1,1-dioxide
CID 141184673

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide?
The IUPAC name of 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide (CID 24816470) is 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide.
What is the SMILES notation for 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide?
The canonical SMILES for 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide is O=S1(=O)CCOCCCN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide?
The InChIKey is XNZGIPSETFRYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-17(15)10-9-16-8-4-7-13(17)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2.
What are the key properties of 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide?
5-benzyl-1,4,5-oxathiazocane 4,4-dioxide has a molecular weight of 255.34 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,4,5-oxathiazocane 4,4-dioxide is sourced from PubChem (CID 24816470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).