3-dodecylthiophene 1-oxide

C16H28OS — CID 23049602

IUPAC3-dodecylthiophene 1-oxide
SMILESCCCCCCCCCCCCC1=CS(=O)C=C1
InChIInChI=1S/C16H28OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(17)15-16/h13-15H,2-12H2,1H3
InChIKeyCSKHKOVBAPXTMQ-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.46
Rot. Bonds11

About 3-dodecylthiophene 1-oxide

3-dodecylthiophene 1-oxide (PubChem CID 23049602) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 3-dodecylthiophene 1-oxide.

Molecular Properties

Compound Name3-dodecylthiophene 1-oxide
PubChem CID23049602
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name3-dodecylthiophene 1-oxide
SMILESCCCCCCCCCCCCC1=CS(=O)C=C1
InChIInChI=1S/C16H28OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(17)15-16/h13-15H,2-12H2,1H3
InChIKeyCSKHKOVBAPXTMQ-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.46
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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Frequently Asked Questions

What is the IUPAC name of 3-dodecylthiophene 1-oxide?
The IUPAC name of 3-dodecylthiophene 1-oxide (CID 23049602) is 3-dodecylthiophene 1-oxide.
What is the SMILES notation for 3-dodecylthiophene 1-oxide?
The canonical SMILES for 3-dodecylthiophene 1-oxide is CCCCCCCCCCCCC1=CS(=O)C=C1.
What is the InChIKey of 3-dodecylthiophene 1-oxide?
The InChIKey is CSKHKOVBAPXTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-18(17)15-16/h13-15H,2-12H2,1H3.
What are the key properties of 3-dodecylthiophene 1-oxide?
3-dodecylthiophene 1-oxide has a molecular weight of 268.47 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylthiophene 1-oxide is sourced from PubChem (CID 23049602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).