2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane

C12H26S4 — CID 163192583

IUPAC2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane
SMILESCCSC(CC)CSSCC(CC)SCC
InChIInChI=1S/C12H26S4/c1-5-11(13-7-3)9-15-16-10-12(6-2)14-8-4/h11-12H,5-10H2,1-4H3
InChIKeyPHQVYAPBMINGCI-UHFFFAOYSA-N
MW298.61 g/mol
LogP5.43
Rot. Bonds11

About 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane

2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane (PubChem CID 163192583) has the molecular formula C12H26S4 and a molecular weight of 298.61 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane.

Molecular Properties

Compound Name2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane
PubChem CID163192583
Molecular FormulaC12H26S4
Molecular Weight298.61 g/mol
Exact Mass298.09
IUPAC Name2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane
SMILESCCSC(CC)CSSCC(CC)SCC
InChIInChI=1S/C12H26S4/c1-5-11(13-7-3)9-15-16-10-12(6-2)14-8-4/h11-12H,5-10H2,1-4H3
InChIKeyPHQVYAPBMINGCI-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane?
The IUPAC name of 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane (CID 163192583) is 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane.
What is the SMILES notation for 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane?
The canonical SMILES for 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane is CCSC(CC)CSSCC(CC)SCC.
What is the InChIKey of 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane?
The InChIKey is PHQVYAPBMINGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S4/c1-5-11(13-7-3)9-15-16-10-12(6-2)14-8-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane?
2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane has a molecular weight of 298.61 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-(2-ethylsulfanylbutyldisulfanyl)butane is sourced from PubChem (CID 163192583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).