[(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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Related Compounds

[(1S,3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] methanesulfonate
CID 89190254
[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate
CID 10695541
[(1R,2R,5R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-3-en-2-yl] methanesulfonate
CID 11405417
[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 69296261
[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] deuteriomethanesulfonate
CID 139606357
2-[tert-butyl(dimethyl)silyl]oxyethyl methanesulfonate
CID 22995048
[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108056
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108053
[(1R,3R,4S,5R,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methoxy-tert-butyl-dimethylsilane
CID 14408406
tert-butyl-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,45R,47R,49R)-10,15,20,25,30,35-hexakis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]-dimethylsilane
CID 71317199
methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate
CID 58599575
[3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl] methanesulfonate
CID 175551678

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).