[4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate

C12H25NO5S2 — CID 142383309

IUPAC[4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate
SMILESCS(=O)(=O)OCC1CCC(CN2CCCS2=O)CC1.O
InChIInChI=1S/C12H23NO4S2.H2O/c1-19(15,16)17-10-12-5-3-11(4-6-12)9-13-7-2-8-18(13)14;/h11-12H,2-10H2,1H3;1H2
InChIKeyRDRPXXMLGCWZSL-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.31
Rot. Bonds5

About [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate

[4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate (PubChem CID 142383309) has the molecular formula C12H25NO5S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate.

Molecular Properties

Compound Name[4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate
PubChem CID142383309
Molecular FormulaC12H25NO5S2
Molecular Weight327.47 g/mol
Exact Mass327.12
IUPAC Name[4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate
SMILESCS(=O)(=O)OCC1CCC(CN2CCCS2=O)CC1.O
InChIInChI=1S/C12H23NO4S2.H2O/c1-19(15,16)17-10-12-5-3-11(4-6-12)9-13-7-2-8-18(13)14;/h11-12H,2-10H2,1H3;1H2
InChIKeyRDRPXXMLGCWZSL-UHFFFAOYSA-N
XLogP0.31
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate?
The IUPAC name of [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate (CID 142383309) is [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate.
What is the SMILES notation for [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate?
The canonical SMILES for [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate is CS(=O)(=O)OCC1CCC(CN2CCCS2=O)CC1.O.
What is the InChIKey of [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate?
The InChIKey is RDRPXXMLGCWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S2.H2O/c1-19(15,16)17-10-12-5-3-11(4-6-12)9-13-7-2-8-18(13)14;/h11-12H,2-10H2,1H3;1H2.
What are the key properties of [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate?
[4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate has a molecular weight of 327.47 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-oxo-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate;hydrate is sourced from PubChem (CID 142383309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).