bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane

C39H82N2O5S2 — CID 158163662

IUPACbis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane
SMILESC.C.C.C.C.C.CCC.CCCCCC.CCO.O=S1(=O)CCN(Cc2ccccc2)CC1.O=S1(=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/2C11H15NO2S.C6H14.C3H8.C2H6O.6CH4/c2*13-15(14)8-6-12(7-9-15)10-11-4-2-1-3-5-11;1-3-5-6-4-2;1-3-2;1-2-3;;;;;;/h2*1-5H,6-10H2;3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;6*1H4
InChIKeyFWOQRKSMAFYGRT-UHFFFAOYSA-N
MW723.23 g/mol
LogP9.65
Rot. Bonds7

About bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane

bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane (PubChem CID 158163662) has the molecular formula C39H82N2O5S2 and a molecular weight of 723.23 g/mol. Its IUPAC name is bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane.

Molecular Properties

Compound Namebis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane
PubChem CID158163662
Molecular FormulaC39H82N2O5S2
Molecular Weight723.23 g/mol
Exact Mass722.57
IUPAC Namebis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane
SMILESC.C.C.C.C.C.CCC.CCCCCC.CCO.O=S1(=O)CCN(Cc2ccccc2)CC1.O=S1(=O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/2C11H15NO2S.C6H14.C3H8.C2H6O.6CH4/c2*13-15(14)8-6-12(7-9-15)10-11-4-2-1-3-5-11;1-3-5-6-4-2;1-3-2;1-2-3;;;;;;/h2*1-5H,6-10H2;3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;6*1H4
InChIKeyFWOQRKSMAFYGRT-UHFFFAOYSA-N
XLogP9.65
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.23
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,13-dibenzyl-1,1-dioxo-1λ6-thia-4,7,10,13-tetrazacyclopentadecane-8,9-dione
CID 11113478
1-benzyl-4-heptylpiperazine
CID 22088087
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
1-benzylpyrrolidine;propane
CID 143692089
4,14-dibenzyl-1,1-dioxo-1λ6-thia-4,7,11,14-tetrazacyclohexadecane-8,10-dione
CID 10929024
1-benzyl-4-butylpiperazine;ethane
CID 90954358
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
dodecylbenzene;thiolane 1,1-dioxide
CID 162147087
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895054
1-benzylpiperidin-4-one;butane
CID 70571840

Frequently Asked Questions

What is the IUPAC name of bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane?
The IUPAC name of bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane (CID 158163662) is bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane.
What is the SMILES notation for bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane?
The canonical SMILES for bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane is C.C.C.C.C.C.CCC.CCCCCC.CCO.O=S1(=O)CCN(Cc2ccccc2)CC1.O=S1(=O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane?
The InChIKey is FWOQRKSMAFYGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NO2S.C6H14.C3H8.C2H6O.6CH4/c2*13-15(14)8-6-12(7-9-15)10-11-4-2-1-3-5-11;1-3-5-6-4-2;1-3-2;1-2-3;;;;;;/h2*1-5H,6-10H2;3-6H2,1-2H3;3H2,1-2H3;3H,2H2,1H3;6*1H4.
What are the key properties of bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane?
bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane has a molecular weight of 723.23 g/mol, XLogP of 9.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane is sourced from PubChem (CID 158163662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).