methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate

C23H36O2S — CID 15289737

IUPACmethyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCC[C@H]1Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H36O2S/c1-22(2,3)18-12-16(13-19(14-18)23(4,5)6)11-17-9-8-10-20(17)26-15-21(24)25-7/h12-14,17,20H,8-11,15H2,1-7H3/t17-,20+/m0/s1
InChIKeyFAGPMIVWWYBUSC-FXAWDEMLSA-N
MW376.61 g/mol
LogP5.90
Rot. Bonds5

About methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate

methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate (PubChem CID 15289737) has the molecular formula C23H36O2S and a molecular weight of 376.61 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate
PubChem CID15289737
Molecular FormulaC23H36O2S
Molecular Weight376.61 g/mol
Exact Mass376.24
IUPAC Namemethyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCC[C@H]1Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H36O2S/c1-22(2,3)18-12-16(13-19(14-18)23(4,5)6)11-17-9-8-10-20(17)26-15-21(24)25-7/h12-14,17,20H,8-11,15H2,1-7H3/t17-,20+/m0/s1
InChIKeyFAGPMIVWWYBUSC-FXAWDEMLSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.61
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate?
The IUPAC name of methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate (CID 15289737) is methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate is COC(=O)CS[C@@H]1CCC[C@H]1Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate?
The InChIKey is FAGPMIVWWYBUSC-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H36O2S/c1-22(2,3)18-12-16(13-19(14-18)23(4,5)6)11-17-9-8-10-20(17)26-15-21(24)25-7/h12-14,17,20H,8-11,15H2,1-7H3/t17-,20+/m0/s1.
What are the key properties of methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate?
methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate has a molecular weight of 376.61 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S)-2-[(3,5-ditert-butylphenyl)methyl]cyclopentyl]sulfanylacetate is sourced from PubChem (CID 15289737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).