1-(butyldisulfanyl)butane

C8H18S2 — CID 12386

IUPAC1-(butyldisulfanyl)butane
SMILESCCCCSSCCCC
InChIInChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
InChIKeyCUDSBWGCGSUXDB-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.97
Rot. Bonds7

About 1-(butyldisulfanyl)butane

1-(butyldisulfanyl)butane (PubChem CID 12386) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is 1-(butyldisulfanyl)butane.

Molecular Properties

Compound Name1-(butyldisulfanyl)butane
PubChem CID12386
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Name1-(butyldisulfanyl)butane
SMILESCCCCSSCCCC
InChIInChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3
InChIKeyCUDSBWGCGSUXDB-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.37
LogP ≤ 53.97
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

Dipropyl disulfide
CID 12377
Merphos
CID 9011
Dipropyl trisulfide
CID 22383
Methyl propyl disulfide
CID 16592
Methyl propyl trisulfide
CID 5319765
Diisopropyl disulfide
CID 77932
Di-sec-butyl disulfide
CID 94314
Ethyl propyl disulfide
CID 35349
Butyl ethyl disulfide
CID 522111
Butyl methyl disulfide
CID 521941
Diisoamyl disulfide
CID 74915
Diisopropyl trisulfide
CID 80046

Frequently Asked Questions

What is the IUPAC name of 1-(butyldisulfanyl)butane?
The IUPAC name of 1-(butyldisulfanyl)butane (CID 12386) is 1-(butyldisulfanyl)butane.
What is the SMILES notation for 1-(butyldisulfanyl)butane?
The canonical SMILES for 1-(butyldisulfanyl)butane is CCCCSSCCCC.
What is the InChIKey of 1-(butyldisulfanyl)butane?
The InChIKey is CUDSBWGCGSUXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c1-3-5-7-9-10-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of 1-(butyldisulfanyl)butane?
1-(butyldisulfanyl)butane has a molecular weight of 178.37 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butyldisulfanyl)butane is sourced from PubChem (CID 12386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).