5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium

C122H126NO6S15+11 — CID 167680363

IUPAC5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium
SMILESC[S+]1CCC(=O)CC1.C[S+]1CCCC1.C[S+]1CCCCC1.C[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Nc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2Sc2ccccc21.C[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C14H13S.C13H12NS.C13H11O2S2.2C13H11OS2.C13H11OS.C13H11S2.C13H11S.C6H11OS.C6H13S.C5H11S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-16-10-6-2-4-8-12(10)17(14,15)13-9-5-3-7-11(13)16;2*1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15;2*1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-8-4-2-6(7)3-5-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-9H,10H2,1H3;2-9,14H,1H3;2-9H,1H3;2*2-9H,1H3;2*2-9H,1H3;2-9H,1H3;2-5H2,1H3;2-6H2,1H3;2-5H2,1H3/q11*+1
InChIKeyVLIAWPQLNSMGQQ-UHFFFAOYSA-N
MW2183.36 g/mol
LogP29.43
Rot. Bonds

About 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium

5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium (PubChem CID 167680363) has the molecular formula C122H126NO6S15+11 and a molecular weight of 2183.36 g/mol. Its IUPAC name is 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium.

Molecular Properties

Compound Name5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium
PubChem CID167680363
Molecular FormulaC122H126NO6S15+11
Molecular Weight2183.36 g/mol
Exact Mass2180.53
IUPAC Name5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium
SMILESC[S+]1CCC(=O)CC1.C[S+]1CCCC1.C[S+]1CCCCC1.C[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Nc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2Sc2ccccc21.C[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C14H13S.C13H12NS.C13H11O2S2.2C13H11OS2.C13H11OS.C13H11S2.C13H11S.C6H11OS.C6H13S.C5H11S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-16-10-6-2-4-8-12(10)17(14,15)13-9-5-3-7-11(13)16;2*1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15;2*1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-8-4-2-6(7)3-5-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-9H,10H2,1H3;2-9,14H,1H3;2-9H,1H3;2*2-9H,1H3;2*2-9H,1H3;2-9H,1H3;2-5H2,1H3;2-6H2,1H3;2-5H2,1H3/q11*+1
InChIKeyVLIAWPQLNSMGQQ-UHFFFAOYSA-N
XLogP29.43
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002183.36
LogP ≤ 529.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium with MolForge

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Related Compounds

5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide
CID 158674066
5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenyl-9H-thioxanthen-10-ium;10-phenylthioxanthen-10-ium-9-one;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 158022280
(3-dibenzothiophen-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-methylphenothiazin-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;[4-(10-oxothianthren-5-ium-5-yl)phenyl] 2-iodo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-iodo-2-methylpropanoate;(4-thianthren-5-ium-5-ylphenyl) 2-iodo-2-methylpropanoate
CID 161038902
10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161308687
4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;5-(4-fluorophenyl)dibenzothiophen-5-ium;10-(4-fluorophenyl)phenoxathiin-10-ium;4-[4-(2-methoxyethoxy)naphthalen-1-yl]-1,4-oxathian-4-ium;10-methyl-5-(4-methylphenyl)phenothiazin-5-ium;5-(4-methylphenyl)-10H-phenothiazin-5-ium;4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,4-oxathian-4-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(1,4-oxathian-4-ium-4-yl)phenol;4-phenyl-1,4-oxathian-4-ium;10-phenylthianthren-10-ium 5,5-dioxide;10-phenylthianthren-10-ium 5-oxide;4-(2,4,6-trimethylphenyl)-1,4-oxathian-4-ium
CID 159833567
spiro[6H-benzo[b][1]benzoxepine-5,3'-cyclopentane]-1'-one
CID 59416811
2-methyl-9-(2-phenylphenyl)furo[3,2-b][1,4]benzoselenazine;2-methyl-9-(2-phenylphenyl)furo[3,2-b][1,4]benzothiazine 4,4-dioxide;2-methyl-9-(2-phenylphenyl)-4H-furo[2,3-b]quinoline;2-methyl-9-(5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine;2-methyl-9-(5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzothiazine 4-oxide;2-methyl-9-(5,6,7,8-tetrahydronaphthalen-1-yl)furo[3,2-b][1,4]benzoxazine
CID 158539406
10-methylthianthren-10-ium 5-oxide;tetrakis[(2,3,4,5,6-pentafluorophenyl)methyl]boranuide
CID 22728564
1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
CID 123564256
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(3-methyladamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;bis(10-phenyl-9H-thioxanthen-10-ium);triphenylsulfanium
CID 158810916
(3Z)-3-[2-(4-chlorophenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-ylidene]-4H-chromen-2-one
CID 102384442
14,14-dimethyl-7H-chromeno[2,3-b]phenothiazine
CID 160642120

Frequently Asked Questions

What is the IUPAC name of 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
The IUPAC name of 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium (CID 167680363) is 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium.
What is the SMILES notation for 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
The canonical SMILES for 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium is C[S+]1CCC(=O)CC1.C[S+]1CCCC1.C[S+]1CCCCC1.C[S+]1c2ccccc2Cc2ccccc21.C[S+]1c2ccccc2Nc2ccccc21.C[S+]1c2ccccc2Oc2ccccc21.C[S+]1c2ccccc2S(=O)(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2S(=O)c2ccccc21.C[S+]1c2ccccc2Sc2ccccc21.C[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
The InChIKey is VLIAWPQLNSMGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13S.C13H12NS.C13H11O2S2.2C13H11OS2.C13H11OS.C13H11S2.C13H11S.C6H11OS.C6H13S.C5H11S/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-16-10-6-2-4-8-12(10)17(14,15)13-9-5-3-7-11(13)16;2*1-15-10-6-2-4-8-12(10)16(14)13-9-5-3-7-11(13)15;2*1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-8-4-2-6(7)3-5-8;1-7-5-3-2-4-6-7;1-6-4-2-3-5-6/h2-9H,10H2,1H3;2-9,14H,1H3;2-9H,1H3;2*2-9H,1H3;2*2-9H,1H3;2-9H,1H3;2-5H2,1H3;2-6H2,1H3;2-5H2,1H3/q11*+1.
What are the key properties of 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium?
5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium has a molecular weight of 2183.36 g/mol, XLogP of 29.43, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyldibenzothiophen-5-ium;5-methyl-10H-phenothiazin-5-ium;10-methylphenoxathiin-10-ium;1-methylthian-1-ium;1-methylthian-1-ium-4-one;5-methylthianthren-5-ium;10-methylthianthren-10-ium 5,5-dioxide;bis(10-methylthianthren-10-ium 5-oxide);1-methylthiolan-1-ium;10-methyl-9H-thioxanthen-10-ium is sourced from PubChem (CID 167680363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).