1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane

C12H26OS2 — CID 3500241

IUPAC1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane
SMILESCCCCSCCOCCSCCCC
InChIInChI=1S/C12H26OS2/c1-3-5-9-14-11-7-13-8-12-15-10-6-4-2/h3-12H2,1-2H3
InChIKeyAXTRTEZVLIHDHR-UHFFFAOYSA-N
MW250.47 g/mol
LogP4.07
Rot. Bonds12

About 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane

1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane (PubChem CID 3500241) has the molecular formula C12H26OS2 and a molecular weight of 250.47 g/mol. Its IUPAC name is 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane.

Molecular Properties

Compound Name1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane
PubChem CID3500241
Molecular FormulaC12H26OS2
Molecular Weight250.47 g/mol
Exact Mass250.14
IUPAC Name1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane
SMILESCCCCSCCOCCSCCCC
InChIInChI=1S/C12H26OS2/c1-3-5-9-14-11-7-13-8-12-15-10-6-4-2/h3-12H2,1-2H3
InChIKeyAXTRTEZVLIHDHR-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane?
The IUPAC name of 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane (CID 3500241) is 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane.
What is the SMILES notation for 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane?
The canonical SMILES for 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane is CCCCSCCOCCSCCCC.
What is the InChIKey of 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane?
The InChIKey is AXTRTEZVLIHDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS2/c1-3-5-9-14-11-7-13-8-12-15-10-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane?
1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane has a molecular weight of 250.47 g/mol, XLogP of 4.07, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butylsulfanylethoxy)ethylsulfanyl]butane is sourced from PubChem (CID 3500241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).