1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane

C13H28O3S2 — CID 57272930

IUPAC1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane
SMILESCCCCCSOCCOCCOCCCSC
InChIInChI=1S/C13H28O3S2/c1-3-4-5-13-18-16-11-10-15-9-8-14-7-6-12-17-2/h3-13H2,1-2H3
InChIKeySGUOELGJLVRABF-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.63
Rot. Bonds15

About 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane

1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane (PubChem CID 57272930) has the molecular formula C13H28O3S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane.

Molecular Properties

Compound Name1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane
PubChem CID57272930
Molecular FormulaC13H28O3S2
Molecular Weight296.50 g/mol
Exact Mass296.15
IUPAC Name1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane
SMILESCCCCCSOCCOCCOCCCSC
InChIInChI=1S/C13H28O3S2/c1-3-4-5-13-18-16-11-10-15-9-8-14-7-6-12-17-2/h3-13H2,1-2H3
InChIKeySGUOELGJLVRABF-UHFFFAOYSA-N
XLogP3.63
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fluoro-[3-[2-(2-methoxyethoxy)ethoxy]propyl]-dimethyl-lambda4-sulfane
CID 129214776
10,13-Dioxa-7,16-dithiadocosane
CID 71405848
1,4,7,10-Tetraoxa-13,17-dithiacyclononadecane
CID 12250836
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethylsulfanyl]butane
CID 139212637
2-[2-(2-Methoxyethoxy)ethoxy]-1,3-dithiane
CID 14710172
8-Methyl-1,4-dioxa-7,10-dithiacyclododecane
CID 15932813
8-Butyl-1,4-dioxa-7,10-dithiacyclododecane
CID 15932814
10,13,16-Trioxa-7,19-dithiapentacosane
CID 71405847
1,4,7-Trioxa-10,16-dithiacyclooctadecane
CID 12626501
O-(2-propan-2-yloxyethyl) butylsulfanylmethanethioate
CID 19827500
O-(2-ethoxyethyl) octylsulfanylmethanethioate
CID 19827501
O-(2-ethoxyethyl) butylsulfanylmethanethioate
CID 19827502

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane?
The IUPAC name of 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane (CID 57272930) is 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane.
What is the SMILES notation for 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane?
The canonical SMILES for 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane is CCCCCSOCCOCCOCCCSC.
What is the InChIKey of 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane?
The InChIKey is SGUOELGJLVRABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O3S2/c1-3-4-5-13-18-16-11-10-15-9-8-14-7-6-12-17-2/h3-13H2,1-2H3.
What are the key properties of 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane?
1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane has a molecular weight of 296.50 g/mol, XLogP of 3.63, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-methylsulfanylpropoxy)ethoxy]ethoxysulfanyl]pentane is sourced from PubChem (CID 57272930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).