2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

C23H20S3 — CID 90049074

IUPAC2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1
InChIInChI=1S/C23H20S3/c1-2-3-4-7-16-11-13-19(24-16)15-10-12-18-21(14-15)26-22-17-8-5-6-9-20(17)25-23(18)22/h5-6,8-14H,2-4,7H2,1H3
InChIKeyXRFKWTKAGGSTHY-UHFFFAOYSA-N
MW392.61 g/mol
LogP8.73
Rot. Bonds5

About 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 90049074) has the molecular formula C23H20S3 and a molecular weight of 392.61 g/mol. Its IUPAC name is 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID90049074
Molecular FormulaC23H20S3
Molecular Weight392.61 g/mol
Exact Mass392.07
IUPAC Name2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1
InChIInChI=1S/C23H20S3/c1-2-3-4-7-16-11-13-19(24-16)15-10-12-18-21(14-15)26-22-17-8-5-6-9-20(17)25-23(18)22/h5-6,8-14H,2-4,7H2,1H3
InChIKeyXRFKWTKAGGSTHY-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
2,7-bis(5-ethylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 59141277
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118333894
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-[3-(5-hexylthiophen-2-yl)-2-benzothiophen-1-yl]dibenzothiophene
CID 102035811
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
5,17-bis(5-octylthiophen-2-yl)-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 118288601
7,17-bis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149902
6,17-bis[5-(5-octylthiophen-2-yl)thiophen-2-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285666

Frequently Asked Questions

What is the IUPAC name of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 90049074) is 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)s1.
What is the InChIKey of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is XRFKWTKAGGSTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20S3/c1-2-3-4-7-16-11-13-19(24-16)15-10-12-18-21(14-15)26-22-17-8-5-6-9-20(17)25-23(18)22/h5-6,8-14H,2-4,7H2,1H3.
What are the key properties of 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 392.61 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 90049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).