[4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate

C21H27O2S+ — CID 163598930

IUPAC[4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate
SMILESO=C(OC1CC=C([S+]2CCCC2)c2ccccc21)C1CCCCC1
InChIInChI=1S/C21H27O2S/c22-21(16-8-2-1-3-9-16)23-19-12-13-20(24-14-6-7-15-24)18-11-5-4-10-17(18)19/h4-5,10-11,13,16,19H,1-3,6-9,12,14-15H2/q+1
InChIKeyGVXQGXUSJKNRGD-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.01
Rot. Bonds3

About [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate

[4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate (PubChem CID 163598930) has the molecular formula C21H27O2S+ and a molecular weight of 343.51 g/mol. Its IUPAC name is [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate
PubChem CID163598930
Molecular FormulaC21H27O2S+
Molecular Weight343.51 g/mol
Exact Mass343.17
IUPAC Name[4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate
SMILESO=C(OC1CC=C([S+]2CCCC2)c2ccccc21)C1CCCCC1
InChIInChI=1S/C21H27O2S/c22-21(16-8-2-1-3-9-16)23-19-12-13-20(24-14-6-7-15-24)18-11-5-4-10-17(18)19/h4-5,10-11,13,16,19H,1-3,6-9,12,14-15H2/q+1
InChIKeyGVXQGXUSJKNRGD-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.01
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 [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate?
The IUPAC name of [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate (CID 163598930) is [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate?
The canonical SMILES for [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate is O=C(OC1CC=C([S+]2CCCC2)c2ccccc21)C1CCCCC1.
What is the InChIKey of [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate?
The InChIKey is GVXQGXUSJKNRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O2S/c22-21(16-8-2-1-3-9-16)23-19-12-13-20(24-14-6-7-15-24)18-11-5-4-10-17(18)19/h4-5,10-11,13,16,19H,1-3,6-9,12,14-15H2/q+1.
What are the key properties of [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate?
[4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate has a molecular weight of 343.51 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiolan-1-ium-1-yl)-1,2-dihydronaphthalen-1-yl] cyclohexanecarboxylate is sourced from PubChem (CID 163598930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).