4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one

C11H18O4S — CID 57072264

IUPAC4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one
SMILESCC(=O)C(=S)COCCOC1CCCCO1
InChIInChI=1S/C11H18O4S/c1-9(12)10(16)8-13-6-7-15-11-4-2-3-5-14-11/h11H,2-8H2,1H3
InChIKeyTXVVPHJHBCATTL-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.51
Rot. Bonds7

About 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one

4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one (PubChem CID 57072264) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one.

Molecular Properties

Compound Name4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one
PubChem CID57072264
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one
SMILESCC(=O)C(=S)COCCOC1CCCCO1
InChIInChI=1S/C11H18O4S/c1-9(12)10(16)8-13-6-7-15-11-4-2-3-5-14-11/h11H,2-8H2,1H3
InChIKeyTXVVPHJHBCATTL-UHFFFAOYSA-N
XLogP1.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethyl] 2,2-dimethylpropanedioate
CID 54155676
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
2-[2-[2-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 119058274
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-(oxan-2-yloxy)ethyl propaneperoxoate
CID 91031112
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]oxolane
CID 70907878
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
CID 11181986
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
2-[2-(oxan-2-yloxy)ethoxy]ethanol;2-(2-propoxyethoxy)oxane
CID 160999917
2-[2-(cyclopropylmethoxy)ethoxy]oxane
CID 66652846

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one?
The IUPAC name of 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one (CID 57072264) is 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one.
What is the SMILES notation for 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one?
The canonical SMILES for 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one is CC(=O)C(=S)COCCOC1CCCCO1.
What is the InChIKey of 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one?
The InChIKey is TXVVPHJHBCATTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-9(12)10(16)8-13-6-7-15-11-4-2-3-5-14-11/h11H,2-8H2,1H3.
What are the key properties of 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one?
4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one has a molecular weight of 246.33 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-yloxy)ethoxy]-3-sulfanylidenebutan-2-one is sourced from PubChem (CID 57072264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).