1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium

C78H97O2S5+5 — CID 157389490

IUPAC1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
SMILESCC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COc1c(C)cc([S+]2CCCCC2)cc1C.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H19S.C15H23S.C14H21OS.C11H15S.C2H6/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h1-13H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1;
InChIKeyBLVHJZIDVMKZMY-UHFFFAOYSA-N
MW1226.97 g/mol
LogP22.26
Rot. Bonds6

About 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium

1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium (PubChem CID 157389490) has the molecular formula C78H97O2S5+5 and a molecular weight of 1226.97 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
PubChem CID157389490
Molecular FormulaC78H97O2S5+5
Molecular Weight1226.97 g/mol
Exact Mass1225.61
IUPAC Name1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
SMILESCC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COc1c(C)cc([S+]2CCCCC2)cc1C.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H13OS.C18H19S.C15H23S.C14H21OS.C11H15S.C2H6/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h1-13H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1;
InChIKeyBLVHJZIDVMKZMY-UHFFFAOYSA-N
XLogP22.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.97
LogP ≤ 522.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium with MolForge

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Related Compounds

1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 157165917
Bis(4-tert-butylphenyl)-methylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;dimethyl(phenyl)sulfanium;diphenyl(trifluoromethyl)sulfanium;ethane;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;tributylsulfanium;trimethylsulfanium
CID 157168748
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;1-[4-(trifluoromethoxymethyl)naphthalen-1-yl]thiolan-1-ium
CID 159391139
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;ethane;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;1-phenyl-1-benzothiophen-1-ium;1-phenylthian-1-ium;10-phenyl-2-(trifluoromethyl)-9H-thioxanthen-10-ium
CID 161240846
1-(4-Tert-butylphenyl)-1-benzothiophen-1-ium;5-(4-hexoxy-3,5-dimethylphenyl)dibenzothiophen-5-ium;10-(4-methylphenyl)phenoxathiin-10-ium;1-phenyl-1-benzothiophen-1-ium;10-phenylphenoxathiin-10-ium;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
CID 161432851
2-[2-[2,7-Ditert-butyl-5-[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanyl-9,9-dimethylxanthen-4-yl]sulfanylphenyl]-6-phenylphenol
CID 20749740
2-(9,9-Dimethyl-7-phenylthioxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
CID 70935974
19-Methylspiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-xanthene]-7-thiol
CID 117670816
8-Ethyl-18-methylspiro[2-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-xanthene]-7,19-dithiol
CID 117670821
8-Methyl-10-(8-methyl-8-phenylindeno[2,1-c]phenoxathiin-10-yl)-8-phenylindeno[2,1-c]phenoxathiine
CID 118081390
8,8-Dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine
CID 118081392
1-(8,8-Diphenylindeno[2,1-c]phenoxathiin-10-yl)-8,8-dimethylindeno[2,1-c]phenoxathiine
CID 118081393

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
The IUPAC name of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium (CID 157389490) is 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium is CC.CC(C)(C)c1ccc(-[s+]2ccc3ccccc32)cc1.CC(C)(C)c1ccc([S+]2CCCCC2)cc1.COc1c(C)cc([S+]2CCCCC2)cc1C.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
The InChIKey is BLVHJZIDVMKZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13OS.C18H19S.C15H23S.C14H21OS.C11H15S.C2H6/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-18(2,3)15-8-10-16(11-9-15)19-13-12-14-6-4-5-7-17(14)19;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-11-9-13(10-12(2)14(11)15-3)16-7-5-4-6-8-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2/h1-13H;4-13H,1-3H3;7-10H,4-6,11-12H2,1-3H3;9-10H,4-8H2,1-3H3;1,3-4,7-8H,2,5-6,9-10H2;1-2H3/q5*+1;.
What are the key properties of 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium?
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium has a molecular weight of 1226.97 g/mol, XLogP of 22.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-1-benzothiophen-1-ium;1-(4-tert-butylphenyl)thian-1-ium;ethane;1-(4-methoxy-3,5-dimethylphenyl)thian-1-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium is sourced from PubChem (CID 157389490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).