(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate

C12H17NO5S2 — CID 169259572

IUPAC(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C12H17NO5S2/c1-19(14,15)18-10-12-7-8-20(16,17)13(12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyGLWIAYNOYAUUNH-UHFFFAOYSA-N
MW319.40 g/mol
LogP0.57
Rot. Bonds5

About (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate

(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate (PubChem CID 169259572) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate
PubChem CID169259572
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C12H17NO5S2/c1-19(14,15)18-10-12-7-8-20(16,17)13(12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyGLWIAYNOYAUUNH-UHFFFAOYSA-N
XLogP0.57
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
CID 71623233
[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
CID 101250953
(3S)-2-benzyl-3-(2-methylpropyl)thiazetidine 1,1-dioxide
CID 131857515
[1,1-dioxo-2-[3-(2-phenylethoxy)propyl]-1,2-thiazolidin-3-yl]methanol
CID 136572196
methyl 2-benzyl-1,1-dioxo-1,2-thiazolidine-3-carboxylate;methyl 1,1-dioxo-1,2-thiazolidine-3-carboxylate
CID 170316799
[(3S)-1-benzyl-5-methylsulfonyloxypyrrolidin-3-yl] methanesulfonate
CID 87252176
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086
[(3S)-3-benzyl-2-oxopyrrolidin-1-yl]methyl methanesulfonate
CID 57106984
[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl] methanesulfonate
CID 90273982
(3R)-N-hydroxy-1,1-dioxo-2-[(4-phenoxyphenyl)methyl]-1,2-thiazolidine-3-carboxamide
CID 87971813
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl) methanesulfonate
CID 87063934
benzyl methanesulfonate;formaldehyde
CID 175233269

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate?
The IUPAC name of (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate (CID 169259572) is (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate?
The canonical SMILES for (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CCS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate?
The InChIKey is GLWIAYNOYAUUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-19(14,15)18-10-12-7-8-20(16,17)13(12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate?
(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate has a molecular weight of 319.40 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 169259572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).