2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane

C9H20O4S2 — CID 20776927

IUPAC2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane
SMILESCC(C)COCCCSCCSOOO
InChIInChI=1S/C9H20O4S2/c1-9(2)8-11-4-3-5-14-6-7-15-13-12-10/h9-10H,3-8H2,1-2H3
InChIKeyBTMMHXWODDJIPS-UHFFFAOYSA-N
MW256.39 g/mol
LogP2.85
Rot. Bonds11

About 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane

2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane (PubChem CID 20776927) has the molecular formula C9H20O4S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane.

Molecular Properties

Compound Name2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane
PubChem CID20776927
Molecular FormulaC9H20O4S2
Molecular Weight256.39 g/mol
Exact Mass256.08
IUPAC Name2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane
SMILESCC(C)COCCCSCCSOOO
InChIInChI=1S/C9H20O4S2/c1-9(2)8-11-4-3-5-14-6-7-15-13-12-10/h9-10H,3-8H2,1-2H3
InChIKeyBTMMHXWODDJIPS-UHFFFAOYSA-N
XLogP2.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfanylpropoxy)-2-methylpropane
CID 88933901
2-methyl-1-[3-(2-methylpropoxy)propoxy]propane
CID 22020669
2-[2-(2-methylpropoxy)ethylsulfanyl]ethanol
CID 106454957
3-[2-(2-methylpropoxy)ethoxy]propan-1-ol
CID 106448655
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
7-methyl-1-(2-methylpropoxy)octane
CID 23222552
1-(2-methylpropoxy)tridecane
CID 91526471
1-(2-methylpropoxy)undecane
CID 58527571
6-methyl-1-(2-methylpropoxy)heptane
CID 58371735
2-fluoro-10-(2-methylpropoxy)decan-1-ol
CID 139609462
6-[2-(2-methylpropoxy)ethoxy]hexan-2-ol
CID 106448667
2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106453121

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane?
The IUPAC name of 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane (CID 20776927) is 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane.
What is the SMILES notation for 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane?
The canonical SMILES for 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane is CC(C)COCCCSCCSOOO.
What is the InChIKey of 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane?
The InChIKey is BTMMHXWODDJIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S2/c1-9(2)8-11-4-3-5-14-6-7-15-13-12-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane?
2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane has a molecular weight of 256.39 g/mol, XLogP of 2.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[2-(trioxidanylsulfanyl)ethylsulfanyl]propoxy]propane is sourced from PubChem (CID 20776927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).