1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane

C13H28O4S2 — CID 57165440

IUPAC1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane
SMILESCCSCC(COCOCC(CSCC)OC)OC
InChIInChI=1S/C13H28O4S2/c1-5-18-9-12(14-3)7-16-11-17-8-13(15-4)10-19-6-2/h12-13H,5-11H2,1-4H3
InChIKeyIPWAQOMFYQSTFC-UHFFFAOYSA-N
MW312.50 g/mol
LogP2.51
Rot. Bonds14

About 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane

1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane (PubChem CID 57165440) has the molecular formula C13H28O4S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane.

Molecular Properties

Compound Name1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane
PubChem CID57165440
Molecular FormulaC13H28O4S2
Molecular Weight312.50 g/mol
Exact Mass312.14
IUPAC Name1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane
SMILESCCSCC(COCOCC(CSCC)OC)OC
InChIInChI=1S/C13H28O4S2/c1-5-18-9-12(14-3)7-16-11-17-8-13(15-4)10-19-6-2/h12-13H,5-11H2,1-4H3
InChIKeyIPWAQOMFYQSTFC-UHFFFAOYSA-N
XLogP2.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane?
The IUPAC name of 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane (CID 57165440) is 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane.
What is the SMILES notation for 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane?
The canonical SMILES for 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane is CCSCC(COCOCC(CSCC)OC)OC.
What is the InChIKey of 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane?
The InChIKey is IPWAQOMFYQSTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S2/c1-5-18-9-12(14-3)7-16-11-17-8-13(15-4)10-19-6-2/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane?
1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane has a molecular weight of 312.50 g/mol, XLogP of 2.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-[(3-ethylsulfanyl-2-methoxypropoxy)methoxy]-2-methoxypropane is sourced from PubChem (CID 57165440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).