[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate

C21H24O4S — CID 122645764

IUPAC[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C21H24O4S/c1-13-9-17(15-7-8-15)20(10-14(13)2)24-11-18-16(12-26)5-4-6-19(18)25-21(22)23-3/h4-6,9-10,15,26H,7-8,11-12H2,1-3H3
InChIKeyIQOYBYMDMGXQKK-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.33
Rot. Bonds6

About [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate

[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate (PubChem CID 122645764) has the molecular formula C21H24O4S and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
PubChem CID122645764
Molecular FormulaC21H24O4S
Molecular Weight372.49 g/mol
Exact Mass372.14
IUPAC Name[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C1CC1
InChIInChI=1S/C21H24O4S/c1-13-9-17(15-7-8-15)20(10-14(13)2)24-11-18-16(12-26)5-4-6-19(18)25-21(22)23-3/h4-6,9-10,15,26H,7-8,11-12H2,1-3H3
InChIKeyIQOYBYMDMGXQKK-UHFFFAOYSA-N
XLogP5.33
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The IUPAC name of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate (CID 122645764) is [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate is COC(=O)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C1CC1.
What is the InChIKey of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
The InChIKey is IQOYBYMDMGXQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4S/c1-13-9-17(15-7-8-15)20(10-14(13)2)24-11-18-16(12-26)5-4-6-19(18)25-21(22)23-3/h4-6,9-10,15,26H,7-8,11-12H2,1-3H3.
What are the key properties of [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate?
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate has a molecular weight of 372.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate is sourced from PubChem (CID 122645764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).