[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate

C28H25O2S+ — CID 140841688

IUPAC[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate
SMILESO=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C1c2ccccc2C2C=CC=CC21
InChIInChI=1S/C28H25O2S/c29-28(27-23-13-5-1-9-19(23)20-10-2-6-14-24(20)27)30-25-15-16-26(31-17-7-8-18-31)22-12-4-3-11-21(22)25/h1-6,9-16,19,23,27H,7-8,17-18H2/q+1
InChIKeyFADDJNFCIDUORV-UHFFFAOYSA-N
MW425.57 g/mol
LogP6.14
Rot. Bonds3

About [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate

[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate (PubChem CID 140841688) has the molecular formula C28H25O2S+ and a molecular weight of 425.57 g/mol. Its IUPAC name is [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate.

Molecular Properties

Compound Name[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate
PubChem CID140841688
Molecular FormulaC28H25O2S+
Molecular Weight425.57 g/mol
Exact Mass425.16
IUPAC Name[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate
SMILESO=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C1c2ccccc2C2C=CC=CC21
InChIInChI=1S/C28H25O2S/c29-28(27-23-13-5-1-9-19(23)20-10-2-6-14-24(20)27)30-25-15-16-26(31-17-7-8-18-31)22-12-4-3-11-21(22)25/h1-6,9-16,19,23,27H,7-8,17-18H2/q+1
InChIKeyFADDJNFCIDUORV-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
[4-(thian-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2-methylpropanoate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] acetate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 159315312
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
CID 87649357
6-tetracyclo[5.2.1.03,5.03,9]decanyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 147878361
(1-naphthalen-2-ylcyclopentyl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017465
2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)
CID 161223212
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
CID 160582295
1-(4,8-dimethoxynaphthalen-1-yl)thiolan-1-ium
CID 88887301
bis(4-tert-butylphenyl)iodanium;bis(4-methoxyphenyl)iodanium;(4-tert-butylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]iodanium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 167667476

Frequently Asked Questions

What is the IUPAC name of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate?
The IUPAC name of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate (CID 140841688) is [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate.
What is the SMILES notation for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate?
The canonical SMILES for [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate is O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C1c2ccccc2C2C=CC=CC21.
What is the InChIKey of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate?
The InChIKey is FADDJNFCIDUORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25O2S/c29-28(27-23-13-5-1-9-19(23)20-10-2-6-14-24(20)27)30-25-15-16-26(31-17-7-8-18-31)22-12-4-3-11-21(22)25/h1-6,9-16,19,23,27H,7-8,17-18H2/q+1.
What are the key properties of [4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate?
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 6.14, 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)naphthalen-1-yl] 9,9a-dihydro-4aH-fluorene-9-carboxylate is sourced from PubChem (CID 140841688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).