6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid

C15H20O2S2 — CID 67307124

IUPAC6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCc1csc2c(CC)c(C(=O)O)sc12
InChIInChI=1S/C15H20O2S2/c1-3-5-6-7-8-10-9-18-13-11(4-2)14(15(16)17)19-12(10)13/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyRDUWBVKCTNDROA-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.35
Rot. Bonds7

About 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid

6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 67307124) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID67307124
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCc1csc2c(CC)c(C(=O)O)sc12
InChIInChI=1S/C15H20O2S2/c1-3-5-6-7-8-10-9-18-13-11(4-2)14(15(16)17)19-12(10)13/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyRDUWBVKCTNDROA-UHFFFAOYSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,18-didecyl-3,6,10,13,16,20,23-heptathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaene
CID 102469841
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate
CID 67088942
3,4-dipropylthiophene-2-carboxylic acid
CID 141207034
4-pentyl-1,3-thiazole-5-carboxylic acid
CID 19885521
6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene
CID 176591771
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
6-bromo-3-nonyl-1-benzothiophene-2-carboxylic acid
CID 58298033
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
4-dodecylthiophene-2-carboxylic acid
CID 70496185

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid (CID 67307124) is 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid is CCCCCCc1csc2c(CC)c(C(=O)O)sc12.
What is the InChIKey of 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is RDUWBVKCTNDROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-3-5-6-7-8-10-9-18-13-11(4-2)14(15(16)17)19-12(10)13/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid?
6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 296.46 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-hexylthieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 67307124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).