3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane

C18H38O4S3 — CID 137432084

IUPAC3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane
SMILESCCOCOCCSC(C)CCOCOCCC(C)SCC(C)SC
InChIInChI=1S/C18H38O4S3/c1-6-19-14-22-11-12-24-16(2)7-9-20-15-21-10-8-17(3)25-13-18(4)23-5/h16-18H,6-15H2,1-5H3
InChIKeyIVEDQSDIONTRNG-UHFFFAOYSA-N
MW414.70 g/mol
LogP4.76
Rot. Bonds19

About 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane

3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane (PubChem CID 137432084) has the molecular formula C18H38O4S3 and a molecular weight of 414.70 g/mol. Its IUPAC name is 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane.

Molecular Properties

Compound Name3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane
PubChem CID137432084
Molecular FormulaC18H38O4S3
Molecular Weight414.70 g/mol
Exact Mass414.19
IUPAC Name3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane
SMILESCCOCOCCSC(C)CCOCOCCC(C)SCC(C)SC
InChIInChI=1S/C18H38O4S3/c1-6-19-14-22-11-12-24-16(2)7-9-20-15-21-10-8-17(3)25-13-18(4)23-5/h16-18H,6-15H2,1-5H3
InChIKeyIVEDQSDIONTRNG-UHFFFAOYSA-N
XLogP4.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.70
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane?
The IUPAC name of 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane (CID 137432084) is 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane.
What is the SMILES notation for 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane?
The canonical SMILES for 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane is CCOCOCCSC(C)CCOCOCCC(C)SCC(C)SC.
What is the InChIKey of 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane?
The InChIKey is IVEDQSDIONTRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4S3/c1-6-19-14-22-11-12-24-16(2)7-9-20-15-21-10-8-17(3)25-13-18(4)23-5/h16-18H,6-15H2,1-5H3.
What are the key properties of 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane?
3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane has a molecular weight of 414.70 g/mol, XLogP of 4.76, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethoxymethoxy)ethylsulfanyl]-1-[3-(2-methylsulfanylpropylsulfanyl)butoxymethoxy]butane is sourced from PubChem (CID 137432084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).