2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole

C36H32OS2 — CID 134205472

IUPAC2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole
SMILESCCCCCc1ccc(-c2ccc(S(C)=O)c(-c3cc4cc5cc(-c6ccccc6)ccc5cc4s3)c2)cc1
InChIInChI=1S/C36H32OS2/c1-3-4-6-9-25-12-14-27(15-13-25)29-18-19-36(39(2)37)33(22-29)35-24-32-21-31-20-28(26-10-7-5-8-11-26)16-17-30(31)23-34(32)38-35/h5,7-8,10-24H,3-4,6,9H2,1-2H3
InChIKeyPENZMXPSUMUOEQ-UHFFFAOYSA-N
MW544.79 g/mol
LogP10.53
Rot. Bonds8

About 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole

2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole (PubChem CID 134205472) has the molecular formula C36H32OS2 and a molecular weight of 544.79 g/mol. Its IUPAC name is 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole.

Molecular Properties

Compound Name2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole
PubChem CID134205472
Molecular FormulaC36H32OS2
Molecular Weight544.79 g/mol
Exact Mass544.19
IUPAC Name2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole
SMILESCCCCCc1ccc(-c2ccc(S(C)=O)c(-c3cc4cc5cc(-c6ccccc6)ccc5cc4s3)c2)cc1
InChIInChI=1S/C36H32OS2/c1-3-4-6-9-25-12-14-27(15-13-25)29-18-19-36(39(2)37)33(22-29)35-24-32-21-31-20-28(26-10-7-5-8-11-26)16-17-30(31)23-34(32)38-35/h5,7-8,10-24H,3-4,6,9H2,1-2H3
InChIKeyPENZMXPSUMUOEQ-UHFFFAOYSA-N
XLogP10.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.79
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
1-pentadecyl-4-phenylbenzene
CID 57166115
2-octylanthracene
CID 23131226
4-benzo[f][1]benzothiol-2-yl-N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)aniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline;N-[4-(4-benzo[f][1]benzothiol-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N,N-bis(4-benzo[f][1]benzothiol-2-ylphenyl)-4-phenylaniline
CID 165055110
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
2-octylazulene
CID 101406191
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
6,16-bis(4-decylphenyl)-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene;1-bromo-4-decylbenzene;6,16-dibromo-7,15-dithia-11-selenapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 158613956

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole?
The IUPAC name of 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole (CID 134205472) is 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole.
What is the SMILES notation for 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole?
The canonical SMILES for 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole is CCCCCc1ccc(-c2ccc(S(C)=O)c(-c3cc4cc5cc(-c6ccccc6)ccc5cc4s3)c2)cc1.
What is the InChIKey of 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole?
The InChIKey is PENZMXPSUMUOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32OS2/c1-3-4-6-9-25-12-14-27(15-13-25)29-18-19-36(39(2)37)33(22-29)35-24-32-21-31-20-28(26-10-7-5-8-11-26)16-17-30(31)23-34(32)38-35/h5,7-8,10-24H,3-4,6,9H2,1-2H3.
What are the key properties of 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole?
2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole has a molecular weight of 544.79 g/mol, XLogP of 10.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfinyl-5-(4-pentylphenyl)phenyl]-6-phenylbenzo[f][1]benzothiole is sourced from PubChem (CID 134205472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).