1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium

C70H88O4S4+4 — CID 160582295

IUPAC1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
SMILESCCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCOc1ccc([S+]2CCCCC2)c2ccccc12.COc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C19H25OS.C18H23OS.C17H21OS.C16H19OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-2-12-19-17-10-11-18(20-13-6-3-7-14-20)16-9-5-4-8-15(16)17;1-2-18-16-10-11-17(19-12-6-3-7-13-19)15-9-5-4-8-14(15)16;1-17-15-9-10-16(18-11-5-2-6-12-18)14-8-4-3-7-13(14)15/h5-6,9-12H,2-4,7-8,13-15H2,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-5,8-11H,2-3,6-7,12-13H2,1H3;3-4,7-10H,2,5-6,11-12H2,1H3/q4*+1
InChIKeyRBYALBPYTVWOAX-UHFFFAOYSA-N
MW1121.74 g/mol
LogP18.38
Rot. Bonds14

About 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium

1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium (PubChem CID 160582295) has the molecular formula C70H88O4S4+4 and a molecular weight of 1121.74 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
PubChem CID160582295
Molecular FormulaC70H88O4S4+4
Molecular Weight1121.74 g/mol
Exact Mass1120.55
IUPAC Name1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
SMILESCCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCOc1ccc([S+]2CCCCC2)c2ccccc12.COc1ccc([S+]2CCCCC2)c2ccccc12
InChIInChI=1S/C19H25OS.C18H23OS.C17H21OS.C16H19OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-2-12-19-17-10-11-18(20-13-6-3-7-14-20)16-9-5-4-8-15(16)17;1-2-18-16-10-11-17(19-12-6-3-7-13-19)15-9-5-4-8-14(15)16;1-17-15-9-10-16(18-11-5-2-6-12-18)14-8-4-3-7-13(14)15/h5-6,9-12H,2-4,7-8,13-15H2,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-5,8-11H,2-3,6-7,12-13H2,1H3;3-4,7-10H,2,5-6,11-12H2,1H3/q4*+1
InChIKeyRBYALBPYTVWOAX-UHFFFAOYSA-N
XLogP18.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.74
LogP ≤ 518.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium with MolForge

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Related Compounds

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
1,4-dibutoxynaphthalene
CID 22016411
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-(3,5-dimethylphenyl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 158842367
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
1-butoxy-3,4-diethoxy-2-propoxybenzene
CID 70308911
1-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-dithian-1-ium
CID 140816164
4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium
CID 144582668
1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium
CID 140816243
1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium;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]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 164968265
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane
CID 159843144
1-(4-methoxy-6-methylnaphthalen-1-yl)thian-1-ium
CID 153300839
1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;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]thian-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 167552056

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium (CID 160582295) is 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium is CCCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCCOc1ccc([S+]2CCCCC2)c2ccccc12.CCOc1ccc([S+]2CCCCC2)c2ccccc12.COc1ccc([S+]2CCCCC2)c2ccccc12.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium?
The InChIKey is RBYALBPYTVWOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25OS.C18H23OS.C17H21OS.C16H19OS/c1-2-3-13-20-18-11-12-19(21-14-7-4-8-15-21)17-10-6-5-9-16(17)18;1-2-12-19-17-10-11-18(20-13-6-3-7-14-20)16-9-5-4-8-15(16)17;1-2-18-16-10-11-17(19-12-6-3-7-13-19)15-9-5-4-8-14(15)16;1-17-15-9-10-16(18-11-5-2-6-12-18)14-8-4-3-7-13(14)15/h5-6,9-12H,2-4,7-8,13-15H2,1H3;4-5,8-11H,2-3,6-7,12-14H2,1H3;4-5,8-11H,2-3,6-7,12-13H2,1H3;3-4,7-10H,2,5-6,11-12H2,1H3/q4*+1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium?
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium has a molecular weight of 1121.74 g/mol, XLogP of 18.38, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium is sourced from PubChem (CID 160582295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).