2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene

C28H40S5 — CID 71361773

IUPAC2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene
SMILESCCCCCCCCSc1ccc(-c2ccc(-c3ccc(SCCCCCCCC)s3)s2)s1
InChIInChI=1S/C28H40S5/c1-3-5-7-9-11-13-21-29-27-19-17-25(32-27)23-15-16-24(31-23)26-18-20-28(33-26)30-22-14-12-10-8-6-4-2/h15-20H,3-14,21-22H2,1-2H3
InChIKeyMNQSYRUVKOJNHT-UHFFFAOYSA-N
MW536.96 g/mol
LogP12.11
Rot. Bonds18

About 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene

2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene (PubChem CID 71361773) has the molecular formula C28H40S5 and a molecular weight of 536.96 g/mol. Its IUPAC name is 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene
PubChem CID71361773
Molecular FormulaC28H40S5
Molecular Weight536.96 g/mol
Exact Mass536.17
IUPAC Name2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene
SMILESCCCCCCCCSc1ccc(-c2ccc(-c3ccc(SCCCCCCCC)s3)s2)s1
InChIInChI=1S/C28H40S5/c1-3-5-7-9-11-13-21-29-27-19-17-25(32-27)23-15-16-24(31-23)26-18-20-28(33-26)30-22-14-12-10-8-6-4-2/h15-20H,3-14,21-22H2,1-2H3
InChIKeyMNQSYRUVKOJNHT-UHFFFAOYSA-N
XLogP12.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.96
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hexylsulfanyl-5-[5-[5-[5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 15187094
trichloro-[5-[5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]silane
CID 59687604
tris[5-[5-(5-butylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-tris[5-[5-(5-butylsulfanylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]silyloxysilane
CID 102132032
5-decylsulfanylthiophene-2-carbaldehyde
CID 10469146
2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene
CID 10440027
1-(5-tetradecylsulfanylthiophen-2-yl)ethanone
CID 71390469
5-[5-(5-hexylsulfanylthiophen-2-yl)thiophen-2-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 145155854
bis(5-butylsulfanylthiophen-2-yl)iodanium
CID 154075831
2-propylsulfanyl-5-thiophen-2-ylthiophene
CID 100914409
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070298
1-hexyl-2-[5-[5-[5-[5-[5-[1-hexyl-5-(5-methylsulfanylthiophen-2-yl)pyrrol-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(5-methylsulfanylthiophen-2-yl)pyrrole
CID 102261352
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene?
The IUPAC name of 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene (CID 71361773) is 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene.
What is the SMILES notation for 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene?
The canonical SMILES for 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene is CCCCCCCCSc1ccc(-c2ccc(-c3ccc(SCCCCCCCC)s3)s2)s1.
What is the InChIKey of 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene?
The InChIKey is MNQSYRUVKOJNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40S5/c1-3-5-7-9-11-13-21-29-27-19-17-25(32-27)23-15-16-24(31-23)26-18-20-28(33-26)30-22-14-12-10-8-6-4-2/h15-20H,3-14,21-22H2,1-2H3.
What are the key properties of 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene?
2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene has a molecular weight of 536.96 g/mol, XLogP of 12.11, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-octylsulfanylthiophen-2-yl)thiophene is sourced from PubChem (CID 71361773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).