[3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate

C22H28O2S2 — CID 87739429

IUPAC[3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC12CC3CC(C1)CC(CSCSc1ccccc1)(C3)C2
InChIInChI=1S/C22H28O2S2/c1-2-20(23)24-14-21-9-17-8-18(10-21)12-22(11-17,13-21)15-25-16-26-19-6-4-3-5-7-19/h2-7,17-18H,1,8-16H2
InChIKeyBYNVSUWKRNLKFS-UHFFFAOYSA-N
MW388.60 g/mol
LogP5.79
Rot. Bonds8

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

[3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate (PubChem CID 87739429) has the molecular formula C22H28O2S2 and a molecular weight of 388.60 g/mol. Its IUPAC name is [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate
PubChem CID87739429
Molecular FormulaC22H28O2S2
Molecular Weight388.60 g/mol
Exact Mass388.15
IUPAC Name[3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate
SMILESC=CC(=O)OCC12CC3CC(C1)CC(CSCSc1ccccc1)(C3)C2
InChIInChI=1S/C22H28O2S2/c1-2-20(23)24-14-21-9-17-8-18(10-21)12-22(11-17,13-21)15-25-16-26-19-6-4-3-5-7-19/h2-7,17-18H,1,8-16H2
InChIKeyBYNVSUWKRNLKFS-UHFFFAOYSA-N
XLogP5.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate?
The IUPAC name of [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate (CID 87739429) is [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate.
What is the SMILES notation for [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate?
The canonical SMILES for [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate is C=CC(=O)OCC12CC3CC(C1)CC(CSCSc1ccccc1)(C3)C2.
What is the InChIKey of [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate?
The InChIKey is BYNVSUWKRNLKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S2/c1-2-20(23)24-14-21-9-17-8-18(10-21)12-22(11-17,13-21)15-25-16-26-19-6-4-3-5-7-19/h2-7,17-18H,1,8-16H2.
What are the key properties of [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate?
[3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate has a molecular weight of 388.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phenylsulfanylmethylsulfanylmethyl)-1-adamantyl]methyl prop-2-enoate is sourced from PubChem (CID 87739429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).