[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

C85H89F6O10S5+5 — CID 159315312

IUPAC[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
SMILESCC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H23O2S.C17H16F3O2S.C17H19O2S.C16H14F3O2S.C16H17O2S/c1-14(2)19(20)21-17-10-11-18(22-12-6-3-7-13-22)16-9-5-4-8-15(16)17;18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14;1-13(18)19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(15)16;17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13;1-12(17)18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;2-3,6-9H,1,4-5,10-11H2;3-4,7-10H,2,5-6,11-12H2,1H3;1-2,5-8H,3-4,9-10H2;2-3,6-9H,4-5,10-11H2,1H3/q5*+1
InChIKeyLDBGKVWFZIMNMA-UHFFFAOYSA-N
MW1544.96 g/mol
LogP20.57
Rot. Bonds11

About [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

[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 (PubChem CID 159315312) has the molecular formula C85H89F6O10S5+5 and a molecular weight of 1544.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID159315312
Molecular FormulaC85H89F6O10S5+5
Molecular Weight1544.96 g/mol
Exact Mass1543.49
IUPAC Name[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
SMILESCC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F
InChIInChI=1S/C19H23O2S.C17H16F3O2S.C17H19O2S.C16H14F3O2S.C16H17O2S/c1-14(2)19(20)21-17-10-11-18(22-12-6-3-7-13-22)16-9-5-4-8-15(16)17;18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14;1-13(18)19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(15)16;17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13;1-12(17)18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;2-3,6-9H,1,4-5,10-11H2;3-4,7-10H,2,5-6,11-12H2,1H3;1-2,5-8H,3-4,9-10H2;2-3,6-9H,4-5,10-11H2,1H3/q5*+1
InChIKeyLDBGKVWFZIMNMA-UHFFFAOYSA-N
XLogP20.57
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001544.96
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
(4-methoxynaphthalen-1-yl) 2-methylpropanoate
CID 142734241
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thian-1-ium;1-(4-propan-2-yloxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 160921000
2-(4-propan-2-ylphenyl)propan-2-yl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169017537
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
CID 87649357
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
1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 161464369
1-(4-methylnaphthalen-1-yl)thian-1-ium
CID 59080190

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.CC(C)C(=O)Oc1ccc([S+]2CCCCC2)c2ccccc12.O=C(Oc1ccc([S+]2CCCC2)c2ccccc12)C(F)(F)F.O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is LDBGKVWFZIMNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O2S.C17H16F3O2S.C17H19O2S.C16H14F3O2S.C16H17O2S/c1-14(2)19(20)21-17-10-11-18(22-12-6-3-7-13-22)16-9-5-4-8-15(16)17;18-17(19,20)16(21)22-14-8-9-15(23-10-4-1-5-11-23)13-7-3-2-6-12(13)14;1-13(18)19-16-9-10-17(20-11-5-2-6-12-20)15-8-4-3-7-14(15)16;17-16(18,19)15(20)21-13-7-8-14(22-9-3-4-10-22)12-6-2-1-5-11(12)13;1-12(17)18-15-8-9-16(19-10-4-5-11-19)14-7-3-2-6-13(14)15/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3;2-3,6-9H,1,4-5,10-11H2;3-4,7-10H,2,5-6,11-12H2,1H3;1-2,5-8H,3-4,9-10H2;2-3,6-9H,4-5,10-11H2,1H3/q5*+1.
What are the key properties of [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?
[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 has a molecular weight of 1544.96 g/mol, XLogP of 20.57, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 159315312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).