1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole

C40H54S3 — CID 90352310

IUPAC1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCCCCCCCc1c(C)sc2c1ccc1c2ccc2c(CCCCCCCCCC)c(-c3ccc(C)s3)sc21
InChIInChI=1S/C40H54S3/c1-5-7-9-11-13-15-17-19-21-31-30(4)42-38-33(31)24-25-36-35(38)27-26-34-32(22-20-18-16-14-12-10-8-6-2)40(43-39(34)36)37-28-23-29(3)41-37/h23-28H,5-22H2,1-4H3
InChIKeyBCCFHRWFWFMLLQ-UHFFFAOYSA-N
MW631.07 g/mol
LogP14.98
Rot. Bonds19

About 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole

1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole (PubChem CID 90352310) has the molecular formula C40H54S3 and a molecular weight of 631.07 g/mol. Its IUPAC name is 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole.

Molecular Properties

Compound Name1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
PubChem CID90352310
Molecular FormulaC40H54S3
Molecular Weight631.07 g/mol
Exact Mass630.34
IUPAC Name1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCCCCCCCc1c(C)sc2c1ccc1c2ccc2c(CCCCCCCCCC)c(-c3ccc(C)s3)sc21
InChIInChI=1S/C40H54S3/c1-5-7-9-11-13-15-17-19-21-31-30(4)42-38-33(31)24-25-36-35(38)27-26-34-32(22-20-18-16-14-12-10-8-6-2)40(43-39(34)36)37-28-23-29(3)41-37/h23-28H,5-22H2,1-4H3
InChIKeyBCCFHRWFWFMLLQ-UHFFFAOYSA-N
XLogP14.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.07
LogP ≤ 514.98
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

7,16-di(heptadecyl)-2,6,11-trimethyl-15-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;methane
CID 161075629
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
[5-[3,4-dioctyl-5-(5-trimethylstannylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 153302217
4-methyl-11-[5-[5-[5-(5-methyl-3-tridecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-tridecylthiophen-2-yl]-5,12-di(tridecyl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084273
5,12-di(heptadecyl)-4-[4-heptadecyl-5-[5-[5-(3-heptadecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-11-methyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 58084266
4-[5-(5-heptadecyl-11,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl)thiophen-2-yl]-2,5-dihexadecyl-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118244428
4-[5-[5,12-di(heptadecyl)-11-(5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1,2,5-trimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 163562149
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
2-[5-[5-(3,4-dioctyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,4-dioctyl-5-thiophen-2-ylthiophene
CID 59188449
3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
CID 118460566
2,5-bis(4,5-dimethylthiophen-2-yl)-3,4-dihexylthiophene
CID 58730139
5,7-bis(5-bromothiophen-2-yl)-2,3-dihexylthieno[3,4-b]pyrazine
CID 102456583

Frequently Asked Questions

What is the IUPAC name of 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole?
The IUPAC name of 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole (CID 90352310) is 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole.
What is the SMILES notation for 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole?
The canonical SMILES for 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole is CCCCCCCCCCc1c(C)sc2c1ccc1c2ccc2c(CCCCCCCCCC)c(-c3ccc(C)s3)sc21.
What is the InChIKey of 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole?
The InChIKey is BCCFHRWFWFMLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54S3/c1-5-7-9-11-13-15-17-19-21-31-30(4)42-38-33(31)24-25-36-35(38)27-26-34-32(22-20-18-16-14-12-10-8-6-2)40(43-39(34)36)37-28-23-29(3)41-37/h23-28H,5-22H2,1-4H3.
What are the key properties of 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole?
1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole has a molecular weight of 631.07 g/mol, XLogP of 14.98, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-didecyl-7-methyl-2-(5-methylthiophen-2-yl)-[1]benzothiolo[7,6-g][1]benzothiole is sourced from PubChem (CID 90352310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).