1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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

C105H129F3O6S6+6 — CID 157106416

IUPAC1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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
SMILESCC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)(C)Oc1ccc([S+]2CCCCC2)c2ccccc12.CC(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)Oc1ccc([S+]2CCCCC2)c2ccccc12.CCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C19H25OS.2C18H23OS.C17H18F3OS.C17H21OS.C16H19OS/c1-19(2,3)20-17-11-12-18(21-13-7-4-8-14-21)16-10-6-5-9-15(16)17;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-14(2)19-17-10-11-18(20-12-6-3-7-13-20)16-9-5-4-8-15(16)17;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-13(2)18-16-9-10-17(19-11-5-6-12-19)15-8-4-3-7-14(15)16;1-2-17-15-9-10-16(18-11-5-6-12-18)14-8-4-3-7-13(14)15/h5-6,9-12H,4,7-8,13-14H2,1-3H3;4-5,8-11H,6-7,12-13H2,1-3H3;4-5,8-11,14H,3,6-7,12-13H2,1-2H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10,13H,5-6,11-12H2,1-2H3;3-4,7-10H,2,5-6,11-12H2,1H3/q6*+1
InChIKeyAGISXSBJQFHVFR-UHFFFAOYSA-N
MW1736.58 g/mol
LogP28.10
Rot. Bonds16

About 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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-ethoxynaphthalen-1-yl)thiolan-1-ium;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 (PubChem CID 157106416) has the molecular formula C105H129F3O6S6+6 and a molecular weight of 1736.58 g/mol. Its IUPAC name is 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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.

Molecular Properties

Compound Name1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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
PubChem CID157106416
Molecular FormulaC105H129F3O6S6+6
Molecular Weight1736.58 g/mol
Exact Mass1734.80
IUPAC Name1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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
SMILESCC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)(C)Oc1ccc([S+]2CCCCC2)c2ccccc12.CC(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)Oc1ccc([S+]2CCCCC2)c2ccccc12.CCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C19H25OS.2C18H23OS.C17H18F3OS.C17H21OS.C16H19OS/c1-19(2,3)20-17-11-12-18(21-13-7-4-8-14-21)16-10-6-5-9-15(16)17;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-14(2)19-17-10-11-18(20-12-6-3-7-13-20)16-9-5-4-8-15(16)17;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-13(2)18-16-9-10-17(19-11-5-6-12-19)15-8-4-3-7-14(15)16;1-2-17-15-9-10-16(18-11-5-6-12-18)14-8-4-3-7-13(14)15/h5-6,9-12H,4,7-8,13-14H2,1-3H3;4-5,8-11H,6-7,12-13H2,1-3H3;4-5,8-11,14H,3,6-7,12-13H2,1-2H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10,13H,5-6,11-12H2,1-2H3;3-4,7-10H,2,5-6,11-12H2,1H3/q6*+1
InChIKeyAGISXSBJQFHVFR-UHFFFAOYSA-N
XLogP28.10
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001736.58
LogP ≤ 528.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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 with MolForge

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Related Compounds

1-(4-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863680
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21863804
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954515
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-ium
CID 21954566
1-(4-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 21954601
Bis(4-methoxynaphthalen-1-yl)-(2,2,2-trifluoroethyl)sulfanium
CID 58332371
1-[4-[2-[4-(Trifluoromethyl)phenoxy]ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 58527727
1-(4-Ethoxynaphthalen-1-yl)-1-(trifluoromethyl)thiolane
CID 67980120
1-[4-(2,2,2-Trifluoroethoxy)-1-naphthalenyl]tetrahydrothiophenium methanesulfonate
CID 86693898
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87118736
1-(4-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 87143935
[1-(4-Phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate
CID 87603890

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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?
The IUPAC name of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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 (CID 157106416) is 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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.
What is the SMILES notation for 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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?
The canonical SMILES for 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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 is CC(C)(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)(C)Oc1ccc([S+]2CCCCC2)c2ccccc12.CC(C)Oc1ccc([S+]2CCCC2)c2ccccc12.CC(C)Oc1ccc([S+]2CCCCC2)c2ccccc12.CCOc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCCC2)c2ccccc12.
What is the InChIKey of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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?
The InChIKey is AGISXSBJQFHVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25OS.2C18H23OS.C17H18F3OS.C17H21OS.C16H19OS/c1-19(2,3)20-17-11-12-18(21-13-7-4-8-14-21)16-10-6-5-9-15(16)17;1-18(2,3)19-16-10-11-17(20-12-6-7-13-20)15-9-5-4-8-14(15)16;1-14(2)19-17-10-11-18(20-12-6-3-7-13-20)16-9-5-4-8-15(16)17;18-17(19,20)12-21-15-8-9-16(22-10-4-1-5-11-22)14-7-3-2-6-13(14)15;1-13(2)18-16-9-10-17(19-11-5-6-12-19)15-8-4-3-7-14(15)16;1-2-17-15-9-10-16(18-11-5-6-12-18)14-8-4-3-7-13(14)15/h5-6,9-12H,4,7-8,13-14H2,1-3H3;4-5,8-11H,6-7,12-13H2,1-3H3;4-5,8-11,14H,3,6-7,12-13H2,1-2H3;2-3,6-9H,1,4-5,10-12H2;3-4,7-10,13H,5-6,11-12H2,1-2H3;3-4,7-10H,2,5-6,11-12H2,1H3/q6*+1.
What are the key properties of 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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-ethoxynaphthalen-1-yl)thiolan-1-ium;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 has a molecular weight of 1736.58 g/mol, XLogP of 28.10, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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 is sourced from PubChem (CID 157106416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).