[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate

C15H22O3S — CID 69220287

IUPAC[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(OCSC)(C3)C1)C2
InChIInChI=1S/C15H22O3S/c1-3-13(16)18-15-7-11-4-12(8-15)6-14(5-11,9-15)17-10-19-2/h3,11-12H,1,4-10H2,2H3
InChIKeyHDQCSVFHRYRERJ-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.14
Rot. Bonds5

About [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate

[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate (PubChem CID 69220287) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
PubChem CID69220287
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12CC3CC(CC(OCSC)(C3)C1)C2
InChIInChI=1S/C15H22O3S/c1-3-13(16)18-15-7-11-4-12(8-15)6-14(5-11,9-15)17-10-19-2/h3,11-12H,1,4-10H2,2H3
InChIKeyHDQCSVFHRYRERJ-UHFFFAOYSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate?
The IUPAC name of [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate (CID 69220287) is [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate?
The canonical SMILES for [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate is C=CC(=O)OC12CC3CC(CC(OCSC)(C3)C1)C2.
What is the InChIKey of [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate?
The InChIKey is HDQCSVFHRYRERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-3-13(16)18-15-7-11-4-12(8-15)6-14(5-11,9-15)17-10-19-2/h3,11-12H,1,4-10H2,2H3.
What are the key properties of [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate?
[3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate has a molecular weight of 282.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfanylmethoxy)-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 69220287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).