4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one

C13H20OS2 — CID 107752475

IUPAC4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
SMILESCCCCCSCCCC(=O)c1cccs1
InChIInChI=1S/C13H20OS2/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyRSZCIZDDWISYLB-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.63
Rot. Bonds9

About 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one

4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one (PubChem CID 107752475) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
PubChem CID107752475
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
SMILESCCCCCSCCCC(=O)c1cccs1
InChIInChI=1S/C13H20OS2/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h6,8,11H,2-5,7,9-10H2,1H3
InChIKeyRSZCIZDDWISYLB-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.63
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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Related Compounds

4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 63856136
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
N-butyl-N-methyl-5-oxo-5-thiophen-2-ylpentanamide
CID 110298043
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
3-butylsulfanyl-2-(butylsulfanylmethyl)-1-thiophen-2-ylpropan-1-one
CID 13468320
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
1-thiophen-2-ylpropan-1-one
CID 26179

Frequently Asked Questions

What is the IUPAC name of 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one (CID 107752475) is 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one is CCCCCSCCCC(=O)c1cccs1.
What is the InChIKey of 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is RSZCIZDDWISYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-2-3-4-9-15-10-5-7-12(14)13-8-6-11-16-13/h6,8,11H,2-5,7,9-10H2,1H3.
What are the key properties of 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one?
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 256.44 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 107752475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).