4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one

C12H18O2S2 — CID 63856136

IUPAC4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
SMILESCOCCCSCCCC(=O)c1cccs1
InChIInChI=1S/C12H18O2S2/c1-14-7-4-9-15-8-2-5-11(13)12-6-3-10-16-12/h3,6,10H,2,4-5,7-9H2,1H3
InChIKeyYHGBUZYNOXNCRB-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.48
Rot. Bonds9

About 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one

4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one (PubChem CID 63856136) has the molecular formula C12H18O2S2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
PubChem CID63856136
Molecular FormulaC12H18O2S2
Molecular Weight258.41 g/mol
Exact Mass258.07
IUPAC Name4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
SMILESCOCCCSCCCC(=O)c1cccs1
InChIInChI=1S/C12H18O2S2/c1-14-7-4-9-15-8-2-5-11(13)12-6-3-10-16-12/h3,6,10H,2,4-5,7-9H2,1H3
InChIKeyYHGBUZYNOXNCRB-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.48
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

4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
2-(2-methoxyethylsulfanyl)-1-thiophen-2-ylethanone
CID 43801592
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
4-pentoxy-1-thiophen-2-ylbutan-1-one
CID 43793850
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-(4-propoxyphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793680
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
4-but-2-enoxy-1-thiophen-2-ylbutan-1-one
CID 76938202

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one (CID 63856136) is 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one is COCCCSCCCC(=O)c1cccs1.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one?
The InChIKey is YHGBUZYNOXNCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2/c1-14-7-4-9-15-8-2-5-11(13)12-6-3-10-16-12/h3,6,10H,2,4-5,7-9H2,1H3.
What are the key properties of 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one?
4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one has a molecular weight of 258.41 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 63856136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).