[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate

C12H16O3S2 — CID 89203015

IUPAC[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CSC(C)C2)cc1
InChIInChI=1S/C12H16O3S2/c1-9-3-5-12(6-4-9)17(13,14)15-11-7-10(2)16-8-11/h3-6,10-11H,7-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyAXZWYURSYOYZKW-RRKGBCIJSA-N
MW272.39 g/mol
LogP2.59
Rot. Bonds3

About [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate

[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate (PubChem CID 89203015) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
PubChem CID89203015
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CSC(C)C2)cc1
InChIInChI=1S/C12H16O3S2/c1-9-3-5-12(6-4-9)17(13,14)15-11-7-10(2)16-8-11/h3-6,10-11H,7-8H2,1-2H3/t10?,11-/m1/s1
InChIKeyAXZWYURSYOYZKW-RRKGBCIJSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.59
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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Related Compounds

[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
(3-thiomorpholin-4-ylcyclobutyl) 4-methylbenzenesulfonate
CID 87547931
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
7-oxaspiro[3.5]nonan-2-yl 4-methylbenzenesulfonate
CID 146296798
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
CID 89368962
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
(4-methylphenyl)sulfonyl sulfate
CID 23103740
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate (CID 89203015) is [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CSC(C)C2)cc1.
What is the InChIKey of [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is AXZWYURSYOYZKW-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-9-3-5-12(6-4-9)17(13,14)15-11-7-10(2)16-8-11/h3-6,10-11H,7-8H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate?
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 272.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89203015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).