1-(5-tetradecylsulfanylthiophen-2-yl)ethanone

C20H34OS2 — CID 71390469

IUPAC1-(5-tetradecylsulfanylthiophen-2-yl)ethanone
SMILESCCCCCCCCCCCCCCSc1ccc(C(C)=O)s1
InChIInChI=1S/C20H34OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22-20-16-15-19(23-20)18(2)21/h15-16H,3-14,17H2,1-2H3
InChIKeyHKBGXQRJUYJJEN-UHFFFAOYSA-N
MW354.63 g/mol
LogP7.74
Rot. Bonds15

About 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone

1-(5-tetradecylsulfanylthiophen-2-yl)ethanone (PubChem CID 71390469) has the molecular formula C20H34OS2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-tetradecylsulfanylthiophen-2-yl)ethanone
PubChem CID71390469
Molecular FormulaC20H34OS2
Molecular Weight354.63 g/mol
Exact Mass354.21
IUPAC Name1-(5-tetradecylsulfanylthiophen-2-yl)ethanone
SMILESCCCCCCCCCCCCCCSc1ccc(C(C)=O)s1
InChIInChI=1S/C20H34OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22-20-16-15-19(23-20)18(2)21/h15-16H,3-14,17H2,1-2H3
InChIKeyHKBGXQRJUYJJEN-UHFFFAOYSA-N
XLogP7.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
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-(5-tetradecylsulfanylthiophen-2-yl)ethanone?
The IUPAC name of 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone (CID 71390469) is 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone is CCCCCCCCCCCCCCSc1ccc(C(C)=O)s1.
What is the InChIKey of 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone?
The InChIKey is HKBGXQRJUYJJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34OS2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22-20-16-15-19(23-20)18(2)21/h15-16H,3-14,17H2,1-2H3.
What are the key properties of 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone?
1-(5-tetradecylsulfanylthiophen-2-yl)ethanone has a molecular weight of 354.63 g/mol, XLogP of 7.74, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tetradecylsulfanylthiophen-2-yl)ethanone is sourced from PubChem (CID 71390469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).