1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol

C84H111O7S5+5 — CID 162038269

IUPAC1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol
SMILESCC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.C[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1
InChIInChI=1S/C28H39O2S.C19H23OS.C13H18OS.C12H12O2S.C12H16OS/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;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h11,16-19,22-23H,1-10,12-15,20-21H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;7-8,11H,4-6H2,1-3H3;3-7H,1-2H3,(H-,13,14);7-8H,3-6H2,1-2H3/q2*+1;;;/p+3
InChIKeyYWXXWRKNEDFBME-UHFFFAOYSA-Q
MW1393.14 g/mol
LogP21.04
Rot. Bonds12

About 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol

1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol (PubChem CID 162038269) has the molecular formula C84H111O7S5+5 and a molecular weight of 1393.14 g/mol. Its IUPAC name is 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol.

Molecular Properties

Compound Name1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol
PubChem CID162038269
Molecular FormulaC84H111O7S5+5
Molecular Weight1393.14 g/mol
Exact Mass1391.69
IUPAC Name1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol
SMILESCC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.C[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1
InChIInChI=1S/C28H39O2S.C19H23OS.C13H18OS.C12H12O2S.C12H16OS/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;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h11,16-19,22-23H,1-10,12-15,20-21H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;7-8,11H,4-6H2,1-3H3;3-7H,1-2H3,(H-,13,14);7-8H,3-6H2,1-2H3/q2*+1;;;/p+3
InChIKeyYWXXWRKNEDFBME-UHFFFAOYSA-Q
XLogP21.04
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001393.14
LogP ≤ 521.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol with MolForge

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Related Compounds

2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;bis(2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol);1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
CID 157204778
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
4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
CID 158778751
1-(4-cyclohexyloxy-8-methylsulfonylnaphthalen-1-yl)thiolan-1-ium
CID 58100596
2,6-bis(hydroxymethyl)-4-(thiolan-1-ium-1-yl)phenol;butyl-methyl-phenacylsulfanium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;(4,8-dihydroxynaphthalen-1-yl)-dimethylsulfanium;dimethyl(phenacyl)sulfanium;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;(4-hydroxynaphthalen-1-yl)-dimethylsulfanium;1-phenylthiolan-1-ium;4-(thiolan-1-ium-1-yl)phenol
CID 159134049
1-(2-methylnaphthalen-1-yl)thian-1-ium
CID 58890575
(2-cyclohexyloxynaphthalen-1-yl)methanol
CID 43505781
4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;4-[4-(cyclohexylmethoxy)naphthalen-1-yl]-4-thioniatricyclo[5.2.1.02,6]decane;1-[4-(2-cyclopentylethoxy)naphthalen-1-yl]thiolan-1-ium;2,6-dibutyl-4-(2,5-dimethylthiolan-1-ium-1-yl)phenol;2,6-dibutyl-4-(thiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;4-(2,5-dimethylthiolan-1-ium-1-yl)-2,6-dimethylphenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
CID 161413483
1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[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 159776254
2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;iron
CID 172831383
4-cyclopentyloxy-3-methoxybenzene-1,2-diol
CID 142657072
1-cyclopentyloxy-4-methylnaphthalene
CID 143504942

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol?
The IUPAC name of 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol (CID 162038269) is 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol.
What is the SMILES notation for 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol?
The canonical SMILES for 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol is CC(Oc1ccc2ccccc2c1[S+]1CCCC1)C1CC1.C[S+](C)c1ccc(O)c2ccc(O)cc12.Cc1cc([S+]2CCCC2)cc(C)c1O.Cc1cc([S+]2CCCC2C)cc(C)c1O.c1cc(OC2CCCCCC2)c2c([S+]3CCCC3)ccc(OC3CCCCCC3)c2c1.
What is the InChIKey of 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol?
The InChIKey is YWXXWRKNEDFBME-UHFFFAOYSA-Q. The full InChI is InChI=1S/C28H39O2S.C19H23OS.C13H18OS.C12H12O2S.C12H16OS/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;1-14(15-8-9-15)20-18-11-10-16-6-2-3-7-17(16)19(18)21-12-4-5-13-21;1-9-7-12(8-10(2)13(9)14)15-6-4-5-11(15)3;1-15(2)12-6-5-11(14)9-4-3-8(13)7-10(9)12;1-9-7-11(8-10(2)12(9)13)14-5-3-4-6-14/h11,16-19,22-23H,1-10,12-15,20-21H2;2-3,6-7,10-11,14-15H,4-5,8-9,12-13H2,1H3;7-8,11H,4-6H2,1-3H3;3-7H,1-2H3,(H-,13,14);7-8H,3-6H2,1-2H3/q2*+1;;;/p+3.
What are the key properties of 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol?
1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol has a molecular weight of 1393.14 g/mol, XLogP of 21.04, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclopropylethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4,8-di(cycloheptyloxy)naphthalen-1-yl]thiolan-1-ium;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(2-methylthiolan-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol is sourced from PubChem (CID 162038269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).