1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone

C20H34OS2 — CID 154231282

IUPAC1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone
SMILESCCCCCCCCCC(CCCC)Sc1sccc1C(C)=O
InChIInChI=1S/C20H34OS2/c1-4-6-8-9-10-11-12-14-18(13-7-5-2)23-20-19(17(3)21)15-16-22-20/h15-16,18H,4-14H2,1-3H3
InChIKeyWJWYHVZQOBEAJD-UHFFFAOYSA-N
MW354.62 g/mol
LogP7.74
Rot. Bonds14

About 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone

1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone (PubChem CID 154231282) has the molecular formula C20H34OS2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone
PubChem CID154231282
Molecular FormulaC20H34OS2
Molecular Weight354.62 g/mol
Exact Mass354.21
IUPAC Name1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone
SMILESCCCCCCCCCC(CCCC)Sc1sccc1C(C)=O
InChIInChI=1S/C20H34OS2/c1-4-6-8-9-10-11-12-14-18(13-7-5-2)23-20-19(17(3)21)15-16-22-20/h15-16,18H,4-14H2,1-3H3
InChIKeyWJWYHVZQOBEAJD-UHFFFAOYSA-N
XLogP7.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 57.74
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone?
The IUPAC name of 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone (CID 154231282) is 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone.
What is the SMILES notation for 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone?
The canonical SMILES for 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone is CCCCCCCCCC(CCCC)Sc1sccc1C(C)=O.
What is the InChIKey of 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone?
The InChIKey is WJWYHVZQOBEAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34OS2/c1-4-6-8-9-10-11-12-14-18(13-7-5-2)23-20-19(17(3)21)15-16-22-20/h15-16,18H,4-14H2,1-3H3.
What are the key properties of 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone?
1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone has a molecular weight of 354.62 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tetradecan-5-ylsulfanylthiophen-3-yl)ethanone is sourced from PubChem (CID 154231282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).