5-(butoxymethyl)-1,3-oxathiolan-2-one

C8H14O3S — CID 14772134

IUPAC5-(butoxymethyl)-1,3-oxathiolan-2-one
SMILESCCCCOCC1CSC(=O)O1
InChIInChI=1S/C8H14O3S/c1-2-3-4-10-5-7-6-12-8(9)11-7/h7H,2-6H2,1H3
InChIKeyLKFFWNXVBXATPC-UHFFFAOYSA-N
MW190.26 g/mol
LogP2.06
Rot. Bonds5

About 5-(butoxymethyl)-1,3-oxathiolan-2-one

5-(butoxymethyl)-1,3-oxathiolan-2-one (PubChem CID 14772134) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is 5-(butoxymethyl)-1,3-oxathiolan-2-one.

Molecular Properties

Compound Name5-(butoxymethyl)-1,3-oxathiolan-2-one
PubChem CID14772134
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name5-(butoxymethyl)-1,3-oxathiolan-2-one
SMILESCCCCOCC1CSC(=O)O1
InChIInChI=1S/C8H14O3S/c1-2-3-4-10-5-7-6-12-8(9)11-7/h7H,2-6H2,1H3
InChIKeyLKFFWNXVBXATPC-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-(prop-2-enoxymethyl)-1,3-oxathiolan-2-one
CID 102253959
CID 166063430
CID 166063430
bis[(2-oxo-1,3-oxathiolan-5-yl)methyl] carbonate
CID 155286898
ethyl N-[5-(dodecoxymethyl)-1,3-oxathiolan-2-ylidene]carbamate
CID 154389092
2-(pentoxymethyl)oxirane
CID 160890113
5-(chloromethyl)-1,3-oxathiolan-2-one
CID 14024148
2-(octoxymethyl)oxirane;2-(tetradecoxymethyl)oxirane
CID 174518537
2-(decoxymethyl)oxirane;2-(nonoxymethyl)oxirane;2-(octoxymethyl)oxirane
CID 71311396
2-(hexoxymethyl)oxirane;2-(pentoxymethyl)oxirane
CID 159895637
2-(tricosoxymethyl)oxirane
CID 57227005
(2S)-2-(octoxymethyl)oxirane
CID 87274801
4-(2-butoxyethyl)oxetan-2-one
CID 159363053

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-1,3-oxathiolan-2-one?
The IUPAC name of 5-(butoxymethyl)-1,3-oxathiolan-2-one (CID 14772134) is 5-(butoxymethyl)-1,3-oxathiolan-2-one.
What is the SMILES notation for 5-(butoxymethyl)-1,3-oxathiolan-2-one?
The canonical SMILES for 5-(butoxymethyl)-1,3-oxathiolan-2-one is CCCCOCC1CSC(=O)O1.
What is the InChIKey of 5-(butoxymethyl)-1,3-oxathiolan-2-one?
The InChIKey is LKFFWNXVBXATPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-2-3-4-10-5-7-6-12-8(9)11-7/h7H,2-6H2,1H3.
What are the key properties of 5-(butoxymethyl)-1,3-oxathiolan-2-one?
5-(butoxymethyl)-1,3-oxathiolan-2-one has a molecular weight of 190.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-1,3-oxathiolan-2-one is sourced from PubChem (CID 14772134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).