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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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).