5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene

C24H40OS2 — CID 173420984

IUPAC5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene
SMILESCCCCCCCCCCCCOc1cc2sc(C(C)CCCC)cc2s1
InChIInChI=1S/C24H40OS2/c1-4-6-8-9-10-11-12-13-14-15-17-25-24-19-23-22(27-24)18-21(26-23)20(3)16-7-5-2/h18-20H,4-17H2,1-3H3
InChIKeyXKAFEWZDCGNRIH-UHFFFAOYSA-N
MW408.72 g/mol
LogP9.56
Rot. Bonds16

About 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene

5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene (PubChem CID 173420984) has the molecular formula C24H40OS2 and a molecular weight of 408.72 g/mol. Its IUPAC name is 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene
PubChem CID173420984
Molecular FormulaC24H40OS2
Molecular Weight408.72 g/mol
Exact Mass408.25
IUPAC Name5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene
SMILESCCCCCCCCCCCCOc1cc2sc(C(C)CCCC)cc2s1
InChIInChI=1S/C24H40OS2/c1-4-6-8-9-10-11-12-13-14-15-17-25-24-19-23-22(27-24)18-21(26-23)20(3)16-7-5-2/h18-20H,4-17H2,1-3H3
InChIKeyXKAFEWZDCGNRIH-UHFFFAOYSA-N
XLogP9.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-5-hexan-2-ylthieno[3,2-b]thiophene
CID 173421142
decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
CID 102163026
2,7-dihexadecoxythieno[3,2-e][1]benzothiole-4,5-dione
CID 141353771
7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651531
2-bromo-5-dodecoxythiophene
CID 151403280
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-butyl-5-(5-nonan-2-ylthiophen-2-yl)thiophene
CID 123248054
6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10173366
1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one
CID 54201238
3,7-dimethyl-1,9-dioctoxydibenzothiophene
CID 58849537
2-octoxythiophene
CID 66725658
2-hexoxythiophene
CID 14473225

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene?
The IUPAC name of 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene (CID 173420984) is 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene.
What is the SMILES notation for 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene?
The canonical SMILES for 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene is CCCCCCCCCCCCOc1cc2sc(C(C)CCCC)cc2s1.
What is the InChIKey of 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene?
The InChIKey is XKAFEWZDCGNRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40OS2/c1-4-6-8-9-10-11-12-13-14-15-17-25-24-19-23-22(27-24)18-21(26-23)20(3)16-7-5-2/h18-20H,4-17H2,1-3H3.
What are the key properties of 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene?
5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene has a molecular weight of 408.72 g/mol, XLogP of 9.56, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecoxy-2-hexan-2-ylthieno[3,2-b]thiophene is sourced from PubChem (CID 173420984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).