1-(butyldisulfanyl)butane;toluene

C15H26S2 — CID 175234037

IUPAC1-(butyldisulfanyl)butane;toluene
SMILESCCCCSSCCCC.Cc1ccccc1
InChIInChI=1S/C8H18S2.C7H8/c1-3-5-7-9-10-8-6-4-2;1-7-5-3-2-4-6-7/h3-8H2,1-2H3;2-6H,1H3
InChIKeyLBMYATBAACOFMN-UHFFFAOYSA-N
MW270.51 g/mol
LogP5.96
Rot. Bonds7

About 1-(butyldisulfanyl)butane;toluene

1-(butyldisulfanyl)butane;toluene (PubChem CID 175234037) has the molecular formula C15H26S2 and a molecular weight of 270.51 g/mol. Its IUPAC name is 1-(butyldisulfanyl)butane;toluene.

Molecular Properties

Compound Name1-(butyldisulfanyl)butane;toluene
PubChem CID175234037
Molecular FormulaC15H26S2
Molecular Weight270.51 g/mol
Exact Mass270.15
IUPAC Name1-(butyldisulfanyl)butane;toluene
SMILESCCCCSSCCCC.Cc1ccccc1
InChIInChI=1S/C8H18S2.C7H8/c1-3-5-7-9-10-8-6-4-2;1-7-5-3-2-4-6-7/h3-8H2,1-2H3;2-6H,1H3
InChIKeyLBMYATBAACOFMN-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.51
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 157105742
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CID 163426889
benzene;propane;toluene
CID 91053661
propane;toluene
CID 91364516
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CID 91263172
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CID 122480238
hexane;propan-2-ol;toluene
CID 70146833
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CID 70374828

Frequently Asked Questions

What is the IUPAC name of 1-(butyldisulfanyl)butane;toluene?
The IUPAC name of 1-(butyldisulfanyl)butane;toluene (CID 175234037) is 1-(butyldisulfanyl)butane;toluene.
What is the SMILES notation for 1-(butyldisulfanyl)butane;toluene?
The canonical SMILES for 1-(butyldisulfanyl)butane;toluene is CCCCSSCCCC.Cc1ccccc1.
What is the InChIKey of 1-(butyldisulfanyl)butane;toluene?
The InChIKey is LBMYATBAACOFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2.C7H8/c1-3-5-7-9-10-8-6-4-2;1-7-5-3-2-4-6-7/h3-8H2,1-2H3;2-6H,1H3.
What are the key properties of 1-(butyldisulfanyl)butane;toluene?
1-(butyldisulfanyl)butane;toluene has a molecular weight of 270.51 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butyldisulfanyl)butane;toluene is sourced from PubChem (CID 175234037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).