1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene

C38H26S4 — CID 154968333

IUPAC1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene
SMILESCc1ccccc1Sc1cccc(-c2ccc3sc4ccc(-c5cccc6c5Sc5ccccc5S6)cc4c3c2)c1C
InChIInChI=1S/C38H26S4/c1-23-9-3-4-12-31(23)39-32-15-7-10-27(24(32)2)25-17-19-33-29(21-25)30-22-26(18-20-34(30)40-33)28-11-8-16-37-38(28)42-36-14-6-5-13-35(36)41-37/h3-22H,1-2H3
InChIKeyJJWGCRQGIAQKHY-UHFFFAOYSA-N
MW610.89 g/mol
LogP12.77
Rot. Bonds4

About 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene

1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene (PubChem CID 154968333) has the molecular formula C38H26S4 and a molecular weight of 610.89 g/mol. Its IUPAC name is 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene.

Molecular Properties

Compound Name1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene
PubChem CID154968333
Molecular FormulaC38H26S4
Molecular Weight610.89 g/mol
Exact Mass610.09
IUPAC Name1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene
SMILESCc1ccccc1Sc1cccc(-c2ccc3sc4ccc(-c5cccc6c5Sc5ccccc5S6)cc4c3c2)c1C
InChIInChI=1S/C38H26S4/c1-23-9-3-4-12-31(23)39-32-15-7-10-27(24(32)2)25-17-19-33-29(21-25)30-22-26(18-20-34(30)40-33)28-11-8-16-37-38(28)42-36-14-6-5-13-35(36)41-37/h3-22H,1-2H3
InChIKeyJJWGCRQGIAQKHY-UHFFFAOYSA-N
XLogP12.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,8-bis(2-phenylphenyl)dibenzothiophene
CID 58971386
2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 89457439
1,9-bis[(2-methylphenyl)sulfanyl]dibenzothiophene
CID 15195497
2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole
CID 89375693
1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
(21Z,22Z,24E)-16-dibenzothiophen-2-yl-34-methyl-14-thiahexacyclo[19.10.3.02,7.08,13.015,20.026,31]tetratriaconta-2,4,6,8,10,12,15,17,19,21(34),22,24,26,28,30-pentadecaene
CID 146519740
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483
2-methyl-3-(2-methylphenyl)sulfanylbenzenethiol
CID 54090718
9-[4-(3-dibenzothiophen-2-yl-2-methylphenyl)-3-methylcyclohexa-1,3-dien-1-yl]carbazole
CID 170278377
2-(2-fluoro-4-methylphenyl)dibenzothiophene
CID 126592460
2,8-dimethyl-3-(6-methyldibenzothiophen-2-yl)dibenzothiophene
CID 138605341
2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene
CID 135245249

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene?
The IUPAC name of 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene (CID 154968333) is 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene.
What is the SMILES notation for 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene?
The canonical SMILES for 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene is Cc1ccccc1Sc1cccc(-c2ccc3sc4ccc(-c5cccc6c5Sc5ccccc5S6)cc4c3c2)c1C.
What is the InChIKey of 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene?
The InChIKey is JJWGCRQGIAQKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26S4/c1-23-9-3-4-12-31(23)39-32-15-7-10-27(24(32)2)25-17-19-33-29(21-25)30-22-26(18-20-34(30)40-33)28-11-8-16-37-38(28)42-36-14-6-5-13-35(36)41-37/h3-22H,1-2H3.
What are the key properties of 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene?
1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene has a molecular weight of 610.89 g/mol, XLogP of 12.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene is sourced from PubChem (CID 154968333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).