4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one

C11H14O2S2 — CID 79325972

IUPAC4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSC1COC1)c1cccs1
InChIInChI=1S/C11H14O2S2/c12-10(11-4-2-6-15-11)3-1-5-14-9-7-13-8-9/h2,4,6,9H,1,3,5,7-8H2
InChIKeyNTOZSNMMCISANW-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.84
Rot. Bonds6

About 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one

4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one (PubChem CID 79325972) has the molecular formula C11H14O2S2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one
PubChem CID79325972
Molecular FormulaC11H14O2S2
Molecular Weight242.36 g/mol
Exact Mass242.04
IUPAC Name4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCSC1COC1)c1cccs1
InChIInChI=1S/C11H14O2S2/c12-10(11-4-2-6-15-11)3-1-5-14-9-7-13-8-9/h2,4,6,9H,1,3,5,7-8H2
InChIKeyNTOZSNMMCISANW-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.84
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-(2-methyloxolan-3-yl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 103847347
1-thiophen-2-yl-4-(trifluoromethylsulfanyl)butan-1-one
CID 138977025
4-pentylsulfanyl-1-thiophen-2-ylbutan-1-one
CID 107752475
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-hydroxy-1-thiophen-2-ylpentan-1-one
CID 102168662
4-(3-methoxypropylsulfanyl)-1-thiophen-2-ylbutan-1-one
CID 63856136
4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one
CID 61288204
4-(2-fluorophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43411995
2-cyclopentylsulfanyl-1-thiophen-2-ylethanone
CID 2341406
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7760136
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597

Frequently Asked Questions

What is the IUPAC name of 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one (CID 79325972) is 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one is O=C(CCCSC1COC1)c1cccs1.
What is the InChIKey of 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one?
The InChIKey is NTOZSNMMCISANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S2/c12-10(11-4-2-6-15-11)3-1-5-14-9-7-13-8-9/h2,4,6,9H,1,3,5,7-8H2.
What are the key properties of 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one?
4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one has a molecular weight of 242.36 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxetan-3-ylsulfanyl)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 79325972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).