4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one

C13H18O2S2 — CID 103847347

IUPAC4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESCC1OCCC1SCCCC(=O)c1cccs1
InChIInChI=1S/C13H18O2S2/c1-10-12(6-7-15-10)16-8-2-4-11(14)13-5-3-9-17-13/h3,5,9-10,12H,2,4,6-8H2,1H3
InChIKeySCMZDBNTVPCNPZ-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.62
Rot. Bonds6

About 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one

4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one (PubChem CID 103847347) has the molecular formula C13H18O2S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one
PubChem CID103847347
Molecular FormulaC13H18O2S2
Molecular Weight270.42 g/mol
Exact Mass270.07
IUPAC Name4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one
SMILESCC1OCCC1SCCCC(=O)c1cccs1
InChIInChI=1S/C13H18O2S2/c1-10-12(6-7-15-10)16-8-2-4-11(14)13-5-3-9-17-13/h3,5,9-10,12H,2,4,6-8H2,1H3
InChIKeySCMZDBNTVPCNPZ-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.62
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-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 79325972
2-(2-methyloxolan-3-yl)sulfonyl-1-thiophen-2-ylethanone
CID 107764008
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
4-(2-methyloxolan-3-yl)sulfanylbutan-1-ol
CID 107751769
4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 63856136
4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one
CID 61288204
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
N-methyl-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide
CID 82744433
N-[3-(2-methyloxolan-3-yl)sulfanylpropyl]aniline
CID 107756872
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-thiophen-2-ylbutan-1-one
CID 104563857
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one (CID 103847347) is 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one is CC1OCCC1SCCCC(=O)c1cccs1.
What is the InChIKey of 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is SCMZDBNTVPCNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S2/c1-10-12(6-7-15-10)16-8-2-4-11(14)13-5-3-9-17-13/h3,5,9-10,12H,2,4,6-8H2,1H3.
What are the key properties of 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one?
4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 270.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 103847347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).