1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane

C23H52O8S — CID 153349276

IUPAC1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane
SMILESCC.COCCCOCC(COCCCOC)(COCCCOC)COCCCOC.S
InChIInChI=1S/C21H44O8.C2H6.H2S/c1-22-9-5-13-26-17-21(18-27-14-6-10-23-2,19-28-15-7-11-24-3)20-29-16-8-12-25-4;1-2;/h5-20H2,1-4H3;1-2H3;1H2
InChIKeyBLDCYFMLZQEGBL-UHFFFAOYSA-N
MW488.73 g/mol
LogP3.32
Rot. Bonds24

About 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane

1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane (PubChem CID 153349276) has the molecular formula C23H52O8S and a molecular weight of 488.73 g/mol. Its IUPAC name is 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane.

Molecular Properties

Compound Name1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane
PubChem CID153349276
Molecular FormulaC23H52O8S
Molecular Weight488.73 g/mol
Exact Mass488.34
IUPAC Name1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane
SMILESCC.COCCCOCC(COCCCOC)(COCCCOC)COCCCOC.S
InChIInChI=1S/C21H44O8.C2H6.H2S/c1-22-9-5-13-26-17-21(18-27-14-6-10-23-2,19-28-15-7-11-24-3)20-29-16-8-12-25-4;1-2;/h5-20H2,1-4H3;1-2H3;1H2
InChIKeyBLDCYFMLZQEGBL-UHFFFAOYSA-N
XLogP3.32
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.73
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane?
The IUPAC name of 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane (CID 153349276) is 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane.
What is the SMILES notation for 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane?
The canonical SMILES for 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane is CC.COCCCOCC(COCCCOC)(COCCCOC)COCCCOC.S.
What is the InChIKey of 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane?
The InChIKey is BLDCYFMLZQEGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O8.C2H6.H2S/c1-22-9-5-13-26-17-21(18-27-14-6-10-23-2,19-28-15-7-11-24-3)20-29-16-8-12-25-4;1-2;/h5-20H2,1-4H3;1-2H3;1H2.
What are the key properties of 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane?
1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane has a molecular weight of 488.73 g/mol, XLogP of 3.32, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-methoxypropoxy)-2,2-bis(3-methoxypropoxymethyl)propane;ethane;sulfane is sourced from PubChem (CID 153349276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).