4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde

C29H52O2S2 — CID 20731585

IUPAC4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C(=O)SC(C=O)=C1S
InChIInChI=1S/C29H52O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29(27(32)26(25-30)33-28(29)31)24-22-20-18-16-14-12-10-8-6-4-2/h25,32H,3-24H2,1-2H3
InChIKeyWTZKCXQAOKHRCL-UHFFFAOYSA-N
MW496.87 g/mol
LogP10.21
Rot. Bonds23

About 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde

4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde (PubChem CID 20731585) has the molecular formula C29H52O2S2 and a molecular weight of 496.87 g/mol. Its IUPAC name is 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde
PubChem CID20731585
Molecular FormulaC29H52O2S2
Molecular Weight496.87 g/mol
Exact Mass496.34
IUPAC Name4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)C(=O)SC(C=O)=C1S
InChIInChI=1S/C29H52O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29(27(32)26(25-30)33-28(29)31)24-22-20-18-16-14-12-10-8-6-4-2/h25,32H,3-24H2,1-2H3
InChIKeyWTZKCXQAOKHRCL-UHFFFAOYSA-N
XLogP10.21
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.87
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 15536734
5,5-dioctylcyclopenta[c]thiophene-4,6-dione
CID 58401147
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
(2R)-2-octyloxirane-2-carbaldehyde
CID 135065142
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
1,3-dihexyl-3-sulfanylpyrrolidine-2,5-dione
CID 87207528
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
heptane;zirconium
CID 159449678
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
6-octyl-1,3,5-triazatricyclo[3.1.1.03,6]heptane-2,4,7-trione
CID 140750328
3-decyldioxirane-3-carbaldehyde
CID 18461951
4-hydroxy-3,3,5,5-tetra(nonyl)-1-octylpiperazine-2,6-dione
CID 163625566

Frequently Asked Questions

What is the IUPAC name of 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde?
The IUPAC name of 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde (CID 20731585) is 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde.
What is the SMILES notation for 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde?
The canonical SMILES for 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde is CCCCCCCCCCCCC1(CCCCCCCCCCCC)C(=O)SC(C=O)=C1S.
What is the InChIKey of 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde?
The InChIKey is WTZKCXQAOKHRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-29(27(32)26(25-30)33-28(29)31)24-22-20-18-16-14-12-10-8-6-4-2/h25,32H,3-24H2,1-2H3.
What are the key properties of 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde?
4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde has a molecular weight of 496.87 g/mol, XLogP of 10.21, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-didodecyl-5-oxo-3-sulfanylthiophene-2-carbaldehyde is sourced from PubChem (CID 20731585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).