butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate

C160H220O10S10 — CID 158215864

IUPACbutane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CCCC.CCCC.CCCC.CCCC.[O-]c1c(Cc2cc([S+]3CCCC3)c3ccccc3c2[O-])cc([S+]2CCCC2)c2ccccc12.[O-]c1c([S+]2CCCC2)cc2ccccc2c1Cc1c([O-])c([S+]2CCCC2)cc2ccccc12.[O-]c1ccc(Cc2ccc([O-])c([S+]3CCCC3)c2)cc1[S+]1CCCC1.[O-]c1ccc([S+]2CCCC2)cc1Cc1cc([S+]2CCCC2)ccc1[O-].[O-]c1ccc2cc([S+]3CCCC3)ccc2c1Cc1c([O-])ccc2ccc([S+]3CCCC3)cc12
InChIInChI=1S/3C29H28O2S2.2C21H24O2S2.4C4H10.6C2H6.3CH4/c30-28-20(18-26(32-13-5-6-14-32)22-9-1-3-11-24(22)28)17-21-19-27(33-15-7-8-16-33)23-10-2-4-12-25(23)29(21)31;30-28-24(22-11-3-1-9-20(22)17-26(28)32-13-5-6-14-32)19-25-23-12-4-2-10-21(23)18-27(29(25)31)33-15-7-8-16-33;30-28-12-7-21-17-22(32-13-1-2-14-32)9-10-24(21)26(28)19-27-25-18-23(33-15-3-4-16-33)8-5-20(25)6-11-29(27)31;22-20-7-5-18(24-9-1-2-10-24)14-16(20)13-17-15-19(6-8-21(17)23)25-11-3-4-12-25;22-18-7-5-16(14-20(18)24-9-1-2-10-24)13-17-6-8-19(23)21(15-17)25-11-3-4-12-25;4*1-3-4-2;6*1-2;;;/h1-4,9-12,18-19H,5-8,13-17H2;1-4,9-12,17-18H,5-8,13-16,19H2;5-12,17-18H,1-4,13-16,19H2;2*5-8,14-15H,1-4,9-13H2;4*3-4H2,1-2H3;6*1-2H3;3*1H4
InChIKeyGCQCGKNTDQDNSP-UHFFFAOYSA-N
MW2624.18 g/mol
LogP37.04
Rot. Bonds24

About butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate

butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate (PubChem CID 158215864) has the molecular formula C160H220O10S10 and a molecular weight of 2624.18 g/mol. Its IUPAC name is butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate.

Molecular Properties

Compound Namebutane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate
PubChem CID158215864
Molecular FormulaC160H220O10S10
Molecular Weight2624.18 g/mol
Exact Mass2621.39
IUPAC Namebutane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CCCC.CCCC.CCCC.CCCC.[O-]c1c(Cc2cc([S+]3CCCC3)c3ccccc3c2[O-])cc([S+]2CCCC2)c2ccccc12.[O-]c1c([S+]2CCCC2)cc2ccccc2c1Cc1c([O-])c([S+]2CCCC2)cc2ccccc12.[O-]c1ccc(Cc2ccc([O-])c([S+]3CCCC3)c2)cc1[S+]1CCCC1.[O-]c1ccc([S+]2CCCC2)cc1Cc1cc([S+]2CCCC2)ccc1[O-].[O-]c1ccc2cc([S+]3CCCC3)ccc2c1Cc1c([O-])ccc2ccc([S+]3CCCC3)cc12
InChIInChI=1S/3C29H28O2S2.2C21H24O2S2.4C4H10.6C2H6.3CH4/c30-28-20(18-26(32-13-5-6-14-32)22-9-1-3-11-24(22)28)17-21-19-27(33-15-7-8-16-33)23-10-2-4-12-25(23)29(21)31;30-28-24(22-11-3-1-9-20(22)17-26(28)32-13-5-6-14-32)19-25-23-12-4-2-10-21(23)18-27(29(25)31)33-15-7-8-16-33;30-28-12-7-21-17-22(32-13-1-2-14-32)9-10-24(21)26(28)19-27-25-18-23(33-15-3-4-16-33)8-5-20(25)6-11-29(27)31;22-20-7-5-18(24-9-1-2-10-24)14-16(20)13-17-15-19(6-8-21(17)23)25-11-3-4-12-25;22-18-7-5-16(14-20(18)24-9-1-2-10-24)13-17-6-8-19(23)21(15-17)25-11-3-4-12-25;4*1-3-4-2;6*1-2;;;/h1-4,9-12,18-19H,5-8,13-17H2;1-4,9-12,17-18H,5-8,13-16,19H2;5-12,17-18H,1-4,13-16,19H2;2*5-8,14-15H,1-4,9-13H2;4*3-4H2,1-2H3;6*1-2H3;3*1H4
InChIKeyGCQCGKNTDQDNSP-UHFFFAOYSA-N
XLogP37.04
TPSA230.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002624.18
LogP ≤ 537.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate?
The IUPAC name of butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate (CID 158215864) is butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate.
What is the SMILES notation for butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate?
The canonical SMILES for butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate is C.C.C.CC.CC.CC.CC.CC.CC.CCCC.CCCC.CCCC.CCCC.[O-]c1c(Cc2cc([S+]3CCCC3)c3ccccc3c2[O-])cc([S+]2CCCC2)c2ccccc12.[O-]c1c([S+]2CCCC2)cc2ccccc2c1Cc1c([O-])c([S+]2CCCC2)cc2ccccc12.[O-]c1ccc(Cc2ccc([O-])c([S+]3CCCC3)c2)cc1[S+]1CCCC1.[O-]c1ccc([S+]2CCCC2)cc1Cc1cc([S+]2CCCC2)ccc1[O-].[O-]c1ccc2cc([S+]3CCCC3)ccc2c1Cc1c([O-])ccc2ccc([S+]3CCCC3)cc12.
What is the InChIKey of butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate?
The InChIKey is GCQCGKNTDQDNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H28O2S2.2C21H24O2S2.4C4H10.6C2H6.3CH4/c30-28-20(18-26(32-13-5-6-14-32)22-9-1-3-11-24(22)28)17-21-19-27(33-15-7-8-16-33)23-10-2-4-12-25(23)29(21)31;30-28-24(22-11-3-1-9-20(22)17-26(28)32-13-5-6-14-32)19-25-23-12-4-2-10-21(23)18-27(29(25)31)33-15-7-8-16-33;30-28-12-7-21-17-22(32-13-1-2-14-32)9-10-24(21)26(28)19-27-25-18-23(33-15-3-4-16-33)8-5-20(25)6-11-29(27)31;22-20-7-5-18(24-9-1-2-10-24)14-16(20)13-17-15-19(6-8-21(17)23)25-11-3-4-12-25;22-18-7-5-16(14-20(18)24-9-1-2-10-24)13-17-6-8-19(23)21(15-17)25-11-3-4-12-25;4*1-3-4-2;6*1-2;;;/h1-4,9-12,18-19H,5-8,13-17H2;1-4,9-12,17-18H,5-8,13-16,19H2;5-12,17-18H,1-4,13-16,19H2;2*5-8,14-15H,1-4,9-13H2;4*3-4H2,1-2H3;6*1-2H3;3*1H4.
What are the key properties of butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate?
butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate has a molecular weight of 2624.18 g/mol, XLogP of 37.04, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;methane;1-[[2-oxido-3-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-3-(thiolan-1-ium-1-yl)naphthalen-2-olate;1-[[2-oxido-6-(thiolan-1-ium-1-yl)naphthalen-1-yl]methyl]-7-(thiolan-1-ium-1-yl)naphthalen-2-olate;2-[[1-oxido-4-(thiolan-1-ium-1-yl)naphthalen-2-yl]methyl]-4-(thiolan-1-ium-1-yl)naphthalen-1-olate;2-[[2-oxido-5-(thiolan-1-ium-1-yl)phenyl]methyl]-4-(thiolan-1-ium-1-yl)phenolate;4-[[4-oxido-3-(thiolan-1-ium-1-yl)phenyl]methyl]-2-(thiolan-1-ium-1-yl)phenolate is sourced from PubChem (CID 158215864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).