2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde

C11H16OS2 — CID 13351693

IUPAC2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde
SMILESCCCCSc1sc(CC)cc1C=O
InChIInChI=1S/C11H16OS2/c1-3-5-6-13-11-9(8-12)7-10(4-2)14-11/h7-8H,3-6H2,1-2H3
InChIKeyVKVNFZHZESIEDR-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.02
Rot. Bonds6

About 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde

2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde (PubChem CID 13351693) has the molecular formula C11H16OS2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde
PubChem CID13351693
Molecular FormulaC11H16OS2
Molecular Weight228.38 g/mol
Exact Mass228.06
IUPAC Name2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde
SMILESCCCCSc1sc(CC)cc1C=O
InChIInChI=1S/C11H16OS2/c1-3-5-6-13-11-9(8-12)7-10(4-2)14-11/h7-8H,3-6H2,1-2H3
InChIKeyVKVNFZHZESIEDR-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde?
The IUPAC name of 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde (CID 13351693) is 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde.
What is the SMILES notation for 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde?
The canonical SMILES for 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde is CCCCSc1sc(CC)cc1C=O.
What is the InChIKey of 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde?
The InChIKey is VKVNFZHZESIEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS2/c1-3-5-6-13-11-9(8-12)7-10(4-2)14-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde?
2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde has a molecular weight of 228.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-ethylthiophene-3-carbaldehyde is sourced from PubChem (CID 13351693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).