[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate

C12H26O4S2Si — CID 10782412

IUPAC[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@H](OS(C)(=O)=O)CS1
InChIInChI=1S/C12H26O4S2Si/c1-12(2,3)19(5,6)15-8-11-7-10(9-17-11)16-18(4,13)14/h10-11H,7-9H2,1-6H3/t10-,11+/m0/s1
InChIKeyDTTMYJMJHVPWBE-WDEREUQCSA-N
MW326.56 g/mol
LogP2.86
Rot. Bonds5

About [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate

[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate (PubChem CID 10782412) has the molecular formula C12H26O4S2Si and a molecular weight of 326.56 g/mol. Its IUPAC name is [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate
PubChem CID10782412
Molecular FormulaC12H26O4S2Si
Molecular Weight326.56 g/mol
Exact Mass326.10
IUPAC Name[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@H](OS(C)(=O)=O)CS1
InChIInChI=1S/C12H26O4S2Si/c1-12(2,3)19(5,6)15-8-11-7-10(9-17-11)16-18(4,13)14/h10-11H,7-9H2,1-6H3/t10-,11+/m0/s1
InChIKeyDTTMYJMJHVPWBE-WDEREUQCSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate?
The IUPAC name of [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate (CID 10782412) is [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate is CC(C)(C)[Si](C)(C)OC[C@H]1C[C@H](OS(C)(=O)=O)CS1.
What is the InChIKey of [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate?
The InChIKey is DTTMYJMJHVPWBE-WDEREUQCSA-N. The full InChI is InChI=1S/C12H26O4S2Si/c1-12(2,3)19(5,6)15-8-11-7-10(9-17-11)16-18(4,13)14/h10-11H,7-9H2,1-6H3/t10-,11+/m0/s1.
What are the key properties of [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate?
[(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate has a molecular weight of 326.56 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]thiolan-3-yl] methanesulfonate is sourced from PubChem (CID 10782412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).