decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate

C23H36O3S2 — CID 102163026

IUPACdecyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cc2sc(OCCCCCC)cc2s1
InChIInChI=1S/C23H36O3S2/c1-3-5-7-9-10-11-12-14-16-26-23(24)21-17-19-20(27-21)18-22(28-19)25-15-13-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeySZZVJZSVKMVUDM-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.22
Rot. Bonds16

About decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate

decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate (PubChem CID 102163026) has the molecular formula C23H36O3S2 and a molecular weight of 424.67 g/mol. Its IUPAC name is decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate.

Molecular Properties

Compound Namedecyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
PubChem CID102163026
Molecular FormulaC23H36O3S2
Molecular Weight424.67 g/mol
Exact Mass424.21
IUPAC Namedecyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)c1cc2sc(OCCCCCC)cc2s1
InChIInChI=1S/C23H36O3S2/c1-3-5-7-9-10-11-12-14-16-26-23(24)21-17-19-20(27-21)18-22(28-19)25-15-13-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeySZZVJZSVKMVUDM-UHFFFAOYSA-N
XLogP8.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
decyl 3,5-diaminobenzoate
CID 22501528
heptyl thiophene-2-carboxylate
CID 574115
ethane;tetraheptyl 8,22-dithiaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene-3,5,11,13-tetracarboxylate
CID 144582298
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 70957869
diicosyl benzene-1,2-dicarboxylate
CID 22491819
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate?
The IUPAC name of decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate (CID 102163026) is decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate.
What is the SMILES notation for decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate?
The canonical SMILES for decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate is CCCCCCCCCCOC(=O)c1cc2sc(OCCCCCC)cc2s1.
What is the InChIKey of decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate?
The InChIKey is SZZVJZSVKMVUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3S2/c1-3-5-7-9-10-11-12-14-16-26-23(24)21-17-19-20(27-21)18-22(28-19)25-15-13-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate?
decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate has a molecular weight of 424.67 g/mol, XLogP of 8.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 5-hexoxythieno[3,2-b]thiophene-2-carboxylate is sourced from PubChem (CID 102163026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).