[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

C8H16O5S2 — CID 150278765

IUPAC[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)[C@@H]1OC(C)(C)O[C@@H]1S
InChIInChI=1S/C8H16O5S2/c1-5(13-15(4,9)10)6-7(14)12-8(2,3)11-6/h5-7,14H,1-4H3/t5-,6+,7-/m1/s1
InChIKeyGFDBEEMEEYSLRM-DSYKOEDSSA-N
MW256.34 g/mol
LogP0.76
Rot. Bonds3

About [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (PubChem CID 150278765) has the molecular formula C8H16O5S2 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
PubChem CID150278765
Molecular FormulaC8H16O5S2
Molecular Weight256.34 g/mol
Exact Mass256.04
IUPAC Name[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)[C@@H]1OC(C)(C)O[C@@H]1S
InChIInChI=1S/C8H16O5S2/c1-5(13-15(4,9)10)6-7(14)12-8(2,3)11-6/h5-7,14H,1-4H3/t5-,6+,7-/m1/s1
InChIKeyGFDBEEMEEYSLRM-DSYKOEDSSA-N
XLogP0.76
TPSA61.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The IUPAC name of [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (CID 150278765) is [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is C[C@@H](OS(C)(=O)=O)[C@@H]1OC(C)(C)O[C@@H]1S.
What is the InChIKey of [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The InChIKey is GFDBEEMEEYSLRM-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H16O5S2/c1-5(13-15(4,9)10)6-7(14)12-8(2,3)11-6/h5-7,14H,1-4H3/t5-,6+,7-/m1/s1.
What are the key properties of [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
[(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate has a molecular weight of 256.34 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4S,5R)-2,2-dimethyl-5-sulfanyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 150278765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).