bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone

C39H30OS2 — CID 154135705

IUPACbis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone
SMILESCc1ccccc1Sc1ccc(-c2ccccc2C(=O)c2ccccc2-c2ccc(Sc3ccccc3C)cc2)cc1
InChIInChI=1S/C39H30OS2/c1-27-11-3-9-17-37(27)41-31-23-19-29(20-24-31)33-13-5-7-15-35(33)39(40)36-16-8-6-14-34(36)30-21-25-32(26-22-30)42-38-18-10-4-12-28(38)2/h3-26H,1-2H3
InChIKeyDUMSMYVMGHSURZ-UHFFFAOYSA-N
MW578.80 g/mol
LogP11.17
Rot. Bonds8

About bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone

bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone (PubChem CID 154135705) has the molecular formula C39H30OS2 and a molecular weight of 578.80 g/mol. Its IUPAC name is bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone.

Molecular Properties

Compound Namebis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone
PubChem CID154135705
Molecular FormulaC39H30OS2
Molecular Weight578.80 g/mol
Exact Mass578.17
IUPAC Namebis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone
SMILESCc1ccccc1Sc1ccc(-c2ccccc2C(=O)c2ccccc2-c2ccc(Sc3ccccc3C)cc2)cc1
InChIInChI=1S/C39H30OS2/c1-27-11-3-9-17-37(27)41-31-23-19-29(20-24-31)33-13-5-7-15-35(33)39(40)36-16-8-6-14-34(36)30-21-25-32(26-22-30)42-38-18-10-4-12-28(38)2/h3-26H,1-2H3
InChIKeyDUMSMYVMGHSURZ-UHFFFAOYSA-N
XLogP11.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylphenyl)-[2-(4-methylphenyl)phenyl]methanone
CID 171716642
[2-[2-[4-(4-methylphenyl)sulfanylphenyl]phenyl]phenyl]-phenylmethanone
CID 175304883
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
bis[2-(4-fluorophenyl)phenyl]methanone
CID 141033453
1-[4-(2-methylphenyl)sulfanylphenyl]ethanol
CID 63835400
bis[2-(4-aminophenyl)sulfanylphenyl]methanone
CID 67895042
1-bromo-4-(2-methylphenyl)sulfanylbenzene;ethane
CID 143619217
1-[2-amino-4-(2-methylphenyl)sulfanylphenyl]ethanone
CID 104529441
1-methoxy-4-(2-methylphenyl)sulfanylbenzene
CID 58715666
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
bis[2-methyl-3-(4-phenylphenyl)phenyl]methanone
CID 151132531
2-(4-methylphenyl)-N,N-di(propan-2-yl)benzamide
CID 11822559

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone?
The IUPAC name of bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone (CID 154135705) is bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone.
What is the SMILES notation for bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone?
The canonical SMILES for bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone is Cc1ccccc1Sc1ccc(-c2ccccc2C(=O)c2ccccc2-c2ccc(Sc3ccccc3C)cc2)cc1.
What is the InChIKey of bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone?
The InChIKey is DUMSMYVMGHSURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30OS2/c1-27-11-3-9-17-37(27)41-31-23-19-29(20-24-31)33-13-5-7-15-35(33)39(40)36-16-8-6-14-34(36)30-21-25-32(26-22-30)42-38-18-10-4-12-28(38)2/h3-26H,1-2H3.
What are the key properties of bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone?
bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone has a molecular weight of 578.80 g/mol, XLogP of 11.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-(2-methylphenyl)sulfanylphenyl]phenyl]methanone is sourced from PubChem (CID 154135705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).