2,5-di(octan-3-yl)thiophene

C20H36S — CID 151127806

IUPAC2,5-di(octan-3-yl)thiophene
SMILESCCCCCC(CC)c1ccc(C(CC)CCCCC)s1
InChIInChI=1S/C20H36S/c1-5-9-11-13-17(7-3)19-15-16-20(21-19)18(8-4)14-12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyMTOOIPPQNFOMJZ-UHFFFAOYSA-N
MW308.58 g/mol
LogP7.90
Rot. Bonds12

About 2,5-di(octan-3-yl)thiophene

2,5-di(octan-3-yl)thiophene (PubChem CID 151127806) has the molecular formula C20H36S and a molecular weight of 308.58 g/mol. Its IUPAC name is 2,5-di(octan-3-yl)thiophene.

Molecular Properties

Compound Name2,5-di(octan-3-yl)thiophene
PubChem CID151127806
Molecular FormulaC20H36S
Molecular Weight308.58 g/mol
Exact Mass308.25
IUPAC Name2,5-di(octan-3-yl)thiophene
SMILESCCCCCC(CC)c1ccc(C(CC)CCCCC)s1
InChIInChI=1S/C20H36S/c1-5-9-11-13-17(7-3)19-15-16-20(21-19)18(8-4)14-12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyMTOOIPPQNFOMJZ-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.58
LogP ≤ 57.90
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-dodecan-3-yl-5-(5-dodecan-3-ylthiophen-2-yl)thiophene
CID 67534998
2,5-bis[5-[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005984
2,5-bis[5-[5-[5-(5-nonadecan-9-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 135005982
2-heptan-3-yl-5-(1-thiophen-2-ylethyl)thiophene
CID 129169436
[4,8-bis(5-octan-3-ylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 131697925
4-(5-propylthiophen-2-yl)hexan-1-amine
CID 83929486
octan-3-ylbenzene
CID 519547
2-tetradecan-7-ylthiophene
CID 137450901
1,3-dimethyl-2-octan-3-ylbenzene
CID 144744268
2-[(3R)-decan-3-yl]pyrimidine
CID 177414924
2-heptadecan-5-ylthiophene
CID 19734009
4-dodecan-3-ylphenol
CID 12820022

Frequently Asked Questions

What is the IUPAC name of 2,5-di(octan-3-yl)thiophene?
The IUPAC name of 2,5-di(octan-3-yl)thiophene (CID 151127806) is 2,5-di(octan-3-yl)thiophene.
What is the SMILES notation for 2,5-di(octan-3-yl)thiophene?
The canonical SMILES for 2,5-di(octan-3-yl)thiophene is CCCCCC(CC)c1ccc(C(CC)CCCCC)s1.
What is the InChIKey of 2,5-di(octan-3-yl)thiophene?
The InChIKey is MTOOIPPQNFOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36S/c1-5-9-11-13-17(7-3)19-15-16-20(21-19)18(8-4)14-12-10-6-2/h15-18H,5-14H2,1-4H3.
What are the key properties of 2,5-di(octan-3-yl)thiophene?
2,5-di(octan-3-yl)thiophene has a molecular weight of 308.58 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(octan-3-yl)thiophene is sourced from PubChem (CID 151127806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).