1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium

C108H143O7S5+5 — CID 160776491

IUPAC1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC(=O)c1ccc2c(OC3CCCCC3)ccc([S+]3CCCCC3)c2c1.CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1.c1cc([S+]2CCCC2)ccc1OCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C28H39O2S.C23H29O2S.C21H27OS.C19H23OS.C17H25OS/c1-2-6-13-22(12-5-1)29-25-18-19-27(31-20-9-10-21-31)28-24(25)16-11-17-26(28)30-23-14-7-3-4-8-15-23;1-17(24)18-10-11-20-21(16-18)23(26-14-6-3-7-15-26)13-12-22(20)25-19-8-4-2-5-9-19;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;1-2-6-15(7-3-1)14-18-16-8-10-17(11-9-16)19-12-4-5-13-19/h11,16-19,22-23H,1-10,12-15,20-21H2;10-13,16,19H,2-9,14-15H2,1H3;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;8-11,15H,1-7,12-14H2/q5*+1
InChIKeyRZZYVZRSWCWUMA-UHFFFAOYSA-N
MW1713.66 g/mol
LogP28.50
Rot. Bonds21

About 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium

1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium (PubChem CID 160776491) has the molecular formula C108H143O7S5+5 and a molecular weight of 1713.66 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

Compound Name1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium
PubChem CID160776491
Molecular FormulaC108H143O7S5+5
Molecular Weight1713.66 g/mol
Exact Mass1711.94
IUPAC Name1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium
SMILESCC(=O)c1ccc2c(OC3CCCCC3)ccc([S+]3CCCCC3)c2c1.CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1.c1cc([S+]2CCCC2)ccc1OCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C28H39O2S.C23H29O2S.C21H27OS.C19H23OS.C17H25OS/c1-2-6-13-22(12-5-1)29-25-18-19-27(31-20-9-10-21-31)28-24(25)16-11-17-26(28)30-23-14-7-3-4-8-15-23;1-17(24)18-10-11-20-21(16-18)23(26-14-6-3-7-15-26)13-12-22(20)25-19-8-4-2-5-9-19;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;1-2-6-15(7-3-1)14-18-16-8-10-17(11-9-16)19-12-4-5-13-19/h11,16-19,22-23H,1-10,12-15,20-21H2;10-13,16,19H,2-9,14-15H2,1H3;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;8-11,15H,1-7,12-14H2/q5*+1
InChIKeyRZZYVZRSWCWUMA-UHFFFAOYSA-N
XLogP28.50
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001713.66
LogP ≤ 528.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium with MolForge

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Related Compounds

4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;tris(4-cyclododecylphenyl)sulfanium
CID 157746197
4-(4-Butoxy-3,5-dimethylphenyl)-1,4-oxathian-4-ium;4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;1-naphthalen-2-yl-2-(1,4-oxathian-4-ium-4-yl)ethanone;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium
CID 159574893
9,25,41-Trioxa-6,22,38-trithiahexadecacyclo[32.14.0.02,17.03,7.04,46.08,16.010,15.014,20.018,33.019,23.024,32.026,31.030,36.035,39.040,48.042,47]octatetraconta-1(34),2,4,7,10,12,14,16,18,20,23,26,28,30,32,35(39),36,42,44,46-icosaene
CID 58420683
(47R)-47-methyl-10,26,42-trioxa-13,29,45-trithiatridecacyclo[32.14.0.02,17.03,11.04,9.012,16.018,33.019,27.020,25.028,32.035,43.036,41.044,48]octatetraconta-1(34),2,4,6,8,11,14,16,18,21,23,27,30,32,36,38,40,44(48)-octadecaene
CID 143837258
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1-(cyclohexen-1-yl)-2-(thiolan-1-ium-1-yl)ethanone;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;(4-methoxyphenyl)sulfanium;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;phenyl-[1-(thiolan-1-ium-1-yl)cyclohexyl]methanone;6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one;4-(thiolan-1-ium-1-yl)phenol
CID 157070322
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1-(4-cyclohexylphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;dibutyl(phenacyl)sulfanium;1-(4-methoxyphenyl)-2-methyl-2-(thiolan-1-ium-1-yl)propan-1-one;2-methyl-1-phenyl-2-(thiolan-1-ium-1-yl)propan-1-one;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thiolan-1-ium-1-yl)phenol
CID 157167895
[4-(thian-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thian-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] anthracene-9-carboxylate;[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] 3H-indene-1-carboxylate
CID 157285517
1-[6-Cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[4-(2-cyclohexylethoxy)-2-methylnaphthalen-1-yl]-3,4-dimethylthiolan-1-ium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate
CID 157324549
benzene;22-[3-[2,3-bis(ethenyl)-4-phenyl-6,7-dihydronaphthalen-1-yl]phenyl]-3-oxa-18-thiapentacyclo[15.7.0.02,10.04,9.011,16]tetracosa-1(17),2(10),4(9),5,12,14,19,21,23-nonaene;(2Z,3Z)-2,3-di(ethylidene)naphthalene;(3Z)-3-[[2-[5-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4-methyldibenzothiophen-3-yl]methylidene]-1-benzofuran;(3Z)-3-[(2E,4E,6Z)-8-[12-[(2E,4Z)-hexa-2,4-dien-2-yl]benzo[10]annulen-5-yl]nona-2,4,6,8-tetraenylidene]-4-methylidene-5-oxa-14-thiapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene;18-phenyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 157357869
1-[6-Cycloheptyloxy-5-(thiolan-1-ium-1-yl)naphthalen-2-yl]ethanone;[4-(cyclohexylmethoxy)phenyl]-dinaphthalen-2-ylsulfanium;1-[4-(cyclohexylmethyl)phenyl]thiolan-1-ium;1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thian-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;methyl 1-(cyclohexylmethoxy)-4-(thiolan-1-ium-1-yl)naphthalene-2-carboxylate
CID 157363740
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;dibutyl-(3,3-dimethyl-1-oxo-1-phenylbutan-2-yl)sulfanium;3,3-dimethyl-1-(4-methylphenyl)-2-(thiolan-1-ium-1-yl)butan-1-one;5,5-dimethyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one;2,4-dimethyl-2-(thiolan-1-ium-1-yl)pentan-3-one;phenyl-[1-(thiolan-1-ium-1-yl)cyclohexyl]methanone;4-(thiolan-1-ium-1-yl)phenol
CID 157571049
Dibutyl-(4,8-dibutoxynaphthalen-1-yl)sulfanium;(7-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-naphthalen-2-yl-2-(thiolan-1-ium-1-yl)ethanone
CID 157650358

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium?
The IUPAC name of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium (CID 160776491) is 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium.
What is the SMILES notation for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium?
The canonical SMILES for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium is CC(=O)c1ccc2c(OC3CCCCC3)ccc([S+]3CCCCC3)c2c1.CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1.c1cc([S+]2CCCC2)ccc1OCC1CCCCC1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium?
The InChIKey is RZZYVZRSWCWUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39O2S.C23H29O2S.C21H27OS.C19H23OS.C17H25OS/c1-2-6-13-22(12-5-1)29-25-18-19-27(31-20-9-10-21-31)28-24(25)16-11-17-26(28)30-23-14-7-3-4-8-15-23;1-17(24)18-10-11-20-21(16-18)23(26-14-6-3-7-15-26)13-12-22(20)25-19-8-4-2-5-9-19;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;1-2-6-15(7-3-1)14-18-16-8-10-17(11-9-16)19-12-4-5-13-19/h11,16-19,22-23H,1-10,12-15,20-21H2;10-13,16,19H,2-9,14-15H2,1H3;4-5,10-13,17H,1-3,6-9,14-16H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;8-11,15H,1-7,12-14H2/q5*+1.
What are the key properties of 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium?
1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium has a molecular weight of 1713.66 g/mol, XLogP of 28.50, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-(cyclohexylmethoxy)phenyl]thiolan-1-ium;1-[5-cyclohexyloxy-8-(thian-1-ium-1-yl)naphthalen-2-yl]ethanone;1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 160776491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).