2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate

C27H33O2S+ — CID 162498568

IUPAC2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
SMILESO=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H33O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2/q+1
InChIKeyLJZKRYQNOIWCFK-UHFFFAOYSA-N
MW421.63 g/mol
LogP5.91
Rot. Bonds5

About 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate

2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate (PubChem CID 162498568) has the molecular formula C27H33O2S+ and a molecular weight of 421.63 g/mol. Its IUPAC name is 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate.

Molecular Properties

Compound Name2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
PubChem CID162498568
Molecular FormulaC27H33O2S+
Molecular Weight421.63 g/mol
Exact Mass421.22
IUPAC Name2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate
SMILESO=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H33O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2/q+1
InChIKeyLJZKRYQNOIWCFK-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
The IUPAC name of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate (CID 162498568) is 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate.
What is the SMILES notation for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
The canonical SMILES for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate is O=C(CCc1ccc([S+]2CCCC2)c2ccccc12)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
The InChIKey is LJZKRYQNOIWCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O2S/c28-26(29-27-21-14-18-13-19(16-21)17-22(27)15-18)10-8-20-7-9-25(30-11-3-4-12-30)24-6-2-1-5-23(20)24/h1-2,5-7,9,18-19,21-22,27H,3-4,8,10-17H2/q+1.
What are the key properties of 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate?
2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate has a molecular weight of 421.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]propanoate is sourced from PubChem (CID 162498568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).