2,5-diheptylthiophene

C18H32S — CID 607114

IUPAC2,5-diheptylthiophene
SMILESCCCCCCCc1ccc(CCCCCCC)s1
InChIInChI=1S/C18H32S/c1-3-5-7-9-11-13-17-15-16-18(19-17)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyOZFLBWDMZPGSHY-UHFFFAOYSA-N
MW280.52 g/mol
LogP6.77
Rot. Bonds12

About 2,5-diheptylthiophene

2,5-diheptylthiophene (PubChem CID 607114) has the molecular formula C18H32S and a molecular weight of 280.52 g/mol. Its IUPAC name is 2,5-diheptylthiophene.

Molecular Properties

Compound Name2,5-diheptylthiophene
PubChem CID607114
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Name2,5-diheptylthiophene
SMILESCCCCCCCc1ccc(CCCCCCC)s1
InChIInChI=1S/C18H32S/c1-3-5-7-9-11-13-17-15-16-18(19-17)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3
InChIKeyOZFLBWDMZPGSHY-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-5-ethylthiophene
CID 528251
2-(4-bromobutyl)-5-octylthiophene
CID 132557960
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
2-tert-butyl-5-decylthiophene
CID 140589356
2-(methylsulfanylmethyl)-5-pentylthiophene
CID 172739134
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
(5-decylthiophen-2-yl)-trimethylstannane
CID 140863319
2-pentyl-5-(trifluoromethyl)thiophene
CID 143267896
2-ethenyl-5-hexylthiophene
CID 102047565
2-amino-2-methyl-4-(5-octylthiophen-2-yl)butan-1-ol
CID 139907975
tributyl-(5-dodecylthiophen-2-yl)stannane
CID 68652035

Frequently Asked Questions

What is the IUPAC name of 2,5-diheptylthiophene?
The IUPAC name of 2,5-diheptylthiophene (CID 607114) is 2,5-diheptylthiophene.
What is the SMILES notation for 2,5-diheptylthiophene?
The canonical SMILES for 2,5-diheptylthiophene is CCCCCCCc1ccc(CCCCCCC)s1.
What is the InChIKey of 2,5-diheptylthiophene?
The InChIKey is OZFLBWDMZPGSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S/c1-3-5-7-9-11-13-17-15-16-18(19-17)14-12-10-8-6-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 2,5-diheptylthiophene?
2,5-diheptylthiophene has a molecular weight of 280.52 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diheptylthiophene is sourced from PubChem (CID 607114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).