1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol

C121H162F8O13S4+4 — CID 160637240

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C17H21O2S.4C15H22F2O2.C14H14OS.C12H15OS/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;4*9-12H,3-8H2,1-2H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2/q2*+1;;;;;;+1/p+1
InChIKeyRIRSEUSBSDNTAB-UHFFFAOYSA-O
MW2104.87 g/mol
LogP29.18
Rot. Bonds26

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol (PubChem CID 160637240) has the molecular formula C121H162F8O13S4+4 and a molecular weight of 2104.87 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol
PubChem CID160637240
Molecular FormulaC121H162F8O13S4+4
Molecular Weight2104.87 g/mol
Exact Mass2103.07
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C17H21O2S.4C15H22F2O2.C14H14OS.C12H15OS/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;4*9-12H,3-8H2,1-2H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2/q2*+1;;;;;;+1/p+1
InChIKeyRIRSEUSBSDNTAB-UHFFFAOYSA-O
XLogP29.18
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.87
LogP ≤ 529.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
CID 157102018
CID 157102018
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;naphthalen-1-yl(diphenyl)sulfanium;naphthalen-2-yl(diphenyl)sulfanium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 157135510
3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
CID 157159628
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);4-(thiolan-1-ium-1-yl)naphthalen-1-ol;bis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium)
CID 157167834
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 157186383
3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 157189193
Tris(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;triphenylsulfanium
CID 157331016
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;bis(2-[(4-diphenylsulfoniofuran-2-yl)methylsulfanyl]-2-oxoethanesulfonate);1-naphthalen-1-ylthiolan-1-ium;2-oxo-2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyethanesulfonate;bis(triphenylsulfanium)
CID 157389146
Bis(1-adamantylmethyl 2,2-difluoropropanoate);1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;bis(2,2-difluoropropyl adamantane-1-carboxylate);3,3-dimethyl-1-(4-methylphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenoxyphenyl)butan-1-one;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;4-(4-propoxynaphthalen-1-yl)-1,4-oxathian-4-ium;2,3,3-trifluorobutyl adamantane-1-carboxylate
CID 157412530
Bis(2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate);bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 157444616

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol (CID 160637240) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
The InChIKey is RIRSEUSBSDNTAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23OS.C17H21O2S.4C15H22F2O2.C14H14OS.C12H15OS/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;4*1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-11H,2-3,6-7,12-14H2,1H3;2-3,6-9H,4-5,10-13H2,1H3;4*9-12H,3-8H2,1-2H3;1-2,5-8H,3-4,9-10H2;1-3,6-7H,4-5,8-10H2/q2*+1;;;;;;+1/p+1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol has a molecular weight of 2104.87 g/mol, XLogP of 29.18, 26 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;tetrakis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)naphthalen-1-ol is sourced from PubChem (CID 160637240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).