6-(5-propanoylthiophen-2-yl)hexanoate

C13H17O3S- — CID 2173300

IUPAC6-(5-propanoylthiophen-2-yl)hexanoate
SMILESCCC(=O)c1ccc(CCCCCC(=O)[O-])s1
InChIInChI=1S/C13H18O3S/c1-2-11(14)12-9-8-10(17-12)6-4-3-5-7-13(15)16/h8-9H,2-7H2,1H3,(H,15,16)/p-1
InChIKeyKNXLDCOHLJMGGF-UHFFFAOYSA-M
MW253.34 g/mol
LogP2.19
Rot. Bonds8

About 6-(5-propanoylthiophen-2-yl)hexanoate

6-(5-propanoylthiophen-2-yl)hexanoate (PubChem CID 2173300) has the molecular formula C13H17O3S- and a molecular weight of 253.34 g/mol. Its IUPAC name is 6-(5-propanoylthiophen-2-yl)hexanoate.

Molecular Properties

Compound Name6-(5-propanoylthiophen-2-yl)hexanoate
PubChem CID2173300
Molecular FormulaC13H17O3S-
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name6-(5-propanoylthiophen-2-yl)hexanoate
SMILESCCC(=O)c1ccc(CCCCCC(=O)[O-])s1
InChIInChI=1S/C13H18O3S/c1-2-11(14)12-9-8-10(17-12)6-4-3-5-7-13(15)16/h8-9H,2-7H2,1H3,(H,15,16)/p-1
InChIKeyKNXLDCOHLJMGGF-UHFFFAOYSA-M
XLogP2.19
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(5-chlorothiophen-2-yl)nonanoate
CID 7038793
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate
CID 10670033
5-[5-(5-phenylpentanoyl)thiophen-2-yl]pentylphosphonic acid
CID 141073841
6-[5-(N-hydroxy-C-methylcarbonimidoyl)thiophen-2-yl]hexanoic acid
CID 593072
8-[5-(4-carboxybutyl)thiophen-2-yl]octanoic acid
CID 4270643
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
CID 85472248
CID 85472248
6-(5-chlorothiophen-2-yl)hexanoic acid
CID 43446917
1-(5-aminothiophen-2-yl)propan-1-one
CID 82372573

Frequently Asked Questions

What is the IUPAC name of 6-(5-propanoylthiophen-2-yl)hexanoate?
The IUPAC name of 6-(5-propanoylthiophen-2-yl)hexanoate (CID 2173300) is 6-(5-propanoylthiophen-2-yl)hexanoate.
What is the SMILES notation for 6-(5-propanoylthiophen-2-yl)hexanoate?
The canonical SMILES for 6-(5-propanoylthiophen-2-yl)hexanoate is CCC(=O)c1ccc(CCCCCC(=O)[O-])s1.
What is the InChIKey of 6-(5-propanoylthiophen-2-yl)hexanoate?
The InChIKey is KNXLDCOHLJMGGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3S/c1-2-11(14)12-9-8-10(17-12)6-4-3-5-7-13(15)16/h8-9H,2-7H2,1H3,(H,15,16)/p-1.
What are the key properties of 6-(5-propanoylthiophen-2-yl)hexanoate?
6-(5-propanoylthiophen-2-yl)hexanoate has a molecular weight of 253.34 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-propanoylthiophen-2-yl)hexanoate is sourced from PubChem (CID 2173300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).