S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate

C20H22O2S — CID 73333184

IUPACS-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate
SMILESCc1cc(C)c(SC(=O)C[C@H]2CCc3ccccc3O2)c(C)c1
InChIInChI=1S/C20H22O2S/c1-13-10-14(2)20(15(3)11-13)23-19(21)12-17-9-8-16-6-4-5-7-18(16)22-17/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1
InChIKeyXZRNEJIJRHJEJZ-QGZVFWFLSA-N
MW326.46 g/mol
LogP5.01
Rot. Bonds3

About S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate

S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate (PubChem CID 73333184) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate.

Molecular Properties

Compound NameS-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate
PubChem CID73333184
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC NameS-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate
SMILESCc1cc(C)c(SC(=O)C[C@H]2CCc3ccccc3O2)c(C)c1
InChIInChI=1S/C20H22O2S/c1-13-10-14(2)20(15(3)11-13)23-19(21)12-17-9-8-16-6-4-5-7-18(16)22-17/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1
InChIKeyXZRNEJIJRHJEJZ-QGZVFWFLSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate?
The IUPAC name of S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate (CID 73333184) is S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate.
What is the SMILES notation for S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate?
The canonical SMILES for S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate is Cc1cc(C)c(SC(=O)C[C@H]2CCc3ccccc3O2)c(C)c1.
What is the InChIKey of S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate?
The InChIKey is XZRNEJIJRHJEJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22O2S/c1-13-10-14(2)20(15(3)11-13)23-19(21)12-17-9-8-16-6-4-5-7-18(16)22-17/h4-7,10-11,17H,8-9,12H2,1-3H3/t17-/m1/s1.
What are the key properties of S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate?
S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate has a molecular weight of 326.46 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4,6-trimethylphenyl) 2-[(2R)-3,4-dihydro-2H-chromen-2-yl]ethanethioate is sourced from PubChem (CID 73333184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).