7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole

C24H16S2 — CID 143875532

IUPAC7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1ccc(C#Cc2ccc3c(c2)sc2c4ccc(C)cc4sc32)cc1
InChIInChI=1S/C24H16S2/c1-15-3-6-17(7-4-15)8-9-18-10-12-20-22(14-18)26-23-19-11-5-16(2)13-21(19)25-24(20)23/h3-7,10-14H,1-2H3
InChIKeyBRXRDAVQDRXGAN-UHFFFAOYSA-N
MW368.53 g/mol
LogP7.29
Rot. Bonds

About 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole

7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 143875532) has the molecular formula C24H16S2 and a molecular weight of 368.53 g/mol. Its IUPAC name is 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID143875532
Molecular FormulaC24H16S2
Molecular Weight368.53 g/mol
Exact Mass368.07
IUPAC Name7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCc1ccc(C#Cc2ccc3c(c2)sc2c4ccc(C)cc4sc32)cc1
InChIInChI=1S/C24H16S2/c1-15-3-6-17(7-4-15)8-9-18-10-12-20-22(14-18)26-23-19-11-5-16(2)13-21(19)25-24(20)23/h3-7,10-14H,1-2H3
InChIKeyBRXRDAVQDRXGAN-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.53
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 144585700
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
6,16-bis[2-(4-methylphenyl)ethynyl]-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 122646801
18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723707
3,7-bis[2-(4-methylphenyl)ethynyl]dibenzofuran
CID 59146804
2-(3,6-dimethylthieno[3,2-b][1]benzothiol-2-yl)-6-methyl-1-benzothiophene-3-thiol
CID 118011779
4-fluoro-3,7-dimethyldibenzothiophene
CID 146657158
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
3-bromo-2-[3,6-dibromo-5-(3-bromo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methylthieno[3,2-b][1]benzothiole;2-[3,6-dibromo-5-(3-iodo-6-methylthieno[3,2-b][1]benzothiol-2-yl)thieno[3,2-b]thiophen-2-yl]-3-iodo-6-methylthieno[3,2-b][1]benzothiole
CID 161283514
7-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 58121720
2,6-bis[2-(4-methylphenyl)ethynyl]anthracene
CID 59146732

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole (CID 143875532) is 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole is Cc1ccc(C#Cc2ccc3c(c2)sc2c4ccc(C)cc4sc32)cc1.
What is the InChIKey of 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is BRXRDAVQDRXGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16S2/c1-15-3-6-17(7-4-15)8-9-18-10-12-20-22(14-18)26-23-19-11-5-16(2)13-21(19)25-24(20)23/h3-7,10-14H,1-2H3.
What are the key properties of 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole?
7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 368.53 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[2-(4-methylphenyl)ethynyl]-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 143875532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).