[4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate

C12H25NO5S2 — CID 135152354

IUPAC[4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(CN2CCCS2(O)O)CC1
InChIInChI=1S/C12H25NO5S2/c1-19(14,15)18-10-12-5-3-11(4-6-12)9-13-7-2-8-20(13,16)17/h11-12,16-17H,2-10H2,1H3
InChIKeyZPECEAIENOSQSI-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.14
Rot. Bonds5

About [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate

[4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate (PubChem CID 135152354) has the molecular formula C12H25NO5S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate
PubChem CID135152354
Molecular FormulaC12H25NO5S2
Molecular Weight327.47 g/mol
Exact Mass327.12
IUPAC Name[4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(CN2CCCS2(O)O)CC1
InChIInChI=1S/C12H25NO5S2/c1-19(14,15)18-10-12-5-3-11(4-6-12)9-13-7-2-8-20(13,16)17/h11-12,16-17H,2-10H2,1H3
InChIKeyZPECEAIENOSQSI-UHFFFAOYSA-N
XLogP2.14
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate (CID 135152354) is [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate is CS(=O)(=O)OCC1CCC(CN2CCCS2(O)O)CC1.
What is the InChIKey of [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate?
The InChIKey is ZPECEAIENOSQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO5S2/c1-19(14,15)18-10-12-5-3-11(4-6-12)9-13-7-2-8-20(13,16)17/h11-12,16-17H,2-10H2,1H3.
What are the key properties of [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate?
[4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate has a molecular weight of 327.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,1-dihydroxy-1,2-thiazolidin-2-yl)methyl]cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 135152354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).