3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane

C24H48O5S — CID 70658079

IUPAC3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
SMILESCCCCOCC1OC(SCC)C(OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C24H48O5S/c1-6-11-15-25-19-20-21(26-16-12-7-2)22(27-17-13-8-3)23(28-18-14-9-4)24(29-20)30-10-5/h20-24H,6-19H2,1-5H3
InChIKeyZXLBLTHGSMKFKD-UHFFFAOYSA-N
MW448.71 g/mol
LogP5.84
Rot. Bonds19

About 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane

3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane (PubChem CID 70658079) has the molecular formula C24H48O5S and a molecular weight of 448.71 g/mol. Its IUPAC name is 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane.

Molecular Properties

Compound Name3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
PubChem CID70658079
Molecular FormulaC24H48O5S
Molecular Weight448.71 g/mol
Exact Mass448.32
IUPAC Name3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
SMILESCCCCOCC1OC(SCC)C(OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C24H48O5S/c1-6-11-15-25-19-20-21(26-16-12-7-2)22(27-17-13-8-3)23(28-18-14-9-4)24(29-20)30-10-5/h20-24H,6-19H2,1-5H3
InChIKeyZXLBLTHGSMKFKD-UHFFFAOYSA-N
XLogP5.84
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.71
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-7-methyloxepane
CID 71207120
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(7-trityloxyheptoxymethyl)oxane
CID 10653139
(2R,3R,4S,5S)-2-bromo-3,4-dipentoxy-5-(pentoxymethyl)oxolane
CID 70484423
trimethyl-[2-[(2R,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane
CID 90251229
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane?
The IUPAC name of 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane (CID 70658079) is 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane.
What is the SMILES notation for 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane?
The canonical SMILES for 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane is CCCCOCC1OC(SCC)C(OCCCC)C(OCCCC)C1OCCCC.
What is the InChIKey of 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane?
The InChIKey is ZXLBLTHGSMKFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O5S/c1-6-11-15-25-19-20-21(26-16-12-7-2)22(27-17-13-8-3)23(28-18-14-9-4)24(29-20)30-10-5/h20-24H,6-19H2,1-5H3.
What are the key properties of 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane?
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane has a molecular weight of 448.71 g/mol, XLogP of 5.84, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane is sourced from PubChem (CID 70658079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).