3-heptylthiophene;3-hexylthiophene

C21H34S2 — CID 159152668

IUPAC3-heptylthiophene;3-hexylthiophene
SMILESCCCCCCCc1ccsc1.CCCCCCc1ccsc1
InChIInChI=1S/C11H18S.C10H16S/c1-2-3-4-5-6-7-11-8-9-12-10-11;1-2-3-4-5-6-10-7-8-11-9-10/h8-10H,2-7H2,1H3;7-9H,2-6H2,1H3
InChIKeyKJMQZZPOXCOFES-UHFFFAOYSA-N
MW350.64 g/mol
LogP8.13
Rot. Bonds11

About 3-heptylthiophene;3-hexylthiophene

3-heptylthiophene;3-hexylthiophene (PubChem CID 159152668) has the molecular formula C21H34S2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-heptylthiophene;3-hexylthiophene.

Molecular Properties

Compound Name3-heptylthiophene;3-hexylthiophene
PubChem CID159152668
Molecular FormulaC21H34S2
Molecular Weight350.64 g/mol
Exact Mass350.21
IUPAC Name3-heptylthiophene;3-hexylthiophene
SMILESCCCCCCCc1ccsc1.CCCCCCc1ccsc1
InChIInChI=1S/C11H18S.C10H16S/c1-2-3-4-5-6-7-11-8-9-12-10-11;1-2-3-4-5-6-10-7-8-11-9-10/h8-10H,2-7H2,1H3;7-9H,2-6H2,1H3
InChIKeyKJMQZZPOXCOFES-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-heptylthiophene;3-hexylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-heptylthiophene;oxaldehyde
CID 175169306
CID 23070262
CID 23070262
bis(3-icosylthiophene);1,3-thiazole
CID 174774056
N-(2-thiophen-3-ylethyl)decan-1-amine
CID 55194660
1-thiophen-3-ylnonan-3-amine
CID 115857036
azane;3-propylthiophene
CID 174446539
12-thiophen-3-yldodecan-1-ol
CID 67533520
12-thiophen-3-yldodecane-1-thiol
CID 71363861
3-(6,6-dimethylheptyl)thiophene
CID 174801737
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
azane;3-(6,6-dimethylheptyl)thiophene
CID 174801736
3-(2-hexyldecyl)thiophene
CID 67456553

Frequently Asked Questions

What is the IUPAC name of 3-heptylthiophene;3-hexylthiophene?
The IUPAC name of 3-heptylthiophene;3-hexylthiophene (CID 159152668) is 3-heptylthiophene;3-hexylthiophene.
What is the SMILES notation for 3-heptylthiophene;3-hexylthiophene?
The canonical SMILES for 3-heptylthiophene;3-hexylthiophene is CCCCCCCc1ccsc1.CCCCCCc1ccsc1.
What is the InChIKey of 3-heptylthiophene;3-hexylthiophene?
The InChIKey is KJMQZZPOXCOFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S.C10H16S/c1-2-3-4-5-6-7-11-8-9-12-10-11;1-2-3-4-5-6-10-7-8-11-9-10/h8-10H,2-7H2,1H3;7-9H,2-6H2,1H3.
What are the key properties of 3-heptylthiophene;3-hexylthiophene?
3-heptylthiophene;3-hexylthiophene has a molecular weight of 350.64 g/mol, XLogP of 8.13, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptylthiophene;3-hexylthiophene is sourced from PubChem (CID 159152668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).