1-(methyldisulfanyl)butane

C5H12S2 — CID 521941

IUPAC1-(methyldisulfanyl)butane
SMILESCCCCSSC
InChIInChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3
InChIKeyABUPWXCYFWRZKL-UHFFFAOYSA-N
MW136.28 g/mol
LogP2.80
Rot. Bonds4

About 1-(methyldisulfanyl)butane

1-(methyldisulfanyl)butane (PubChem CID 521941) has the molecular formula C5H12S2 and a molecular weight of 136.28 g/mol. Its IUPAC name is 1-(methyldisulfanyl)butane.

Molecular Properties

Compound Name1-(methyldisulfanyl)butane
PubChem CID521941
Molecular FormulaC5H12S2
Molecular Weight136.28 g/mol
Exact Mass136.04
IUPAC Name1-(methyldisulfanyl)butane
SMILESCCCCSSC
InChIInChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3
InChIKeyABUPWXCYFWRZKL-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.28
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 1-(methyldisulfanyl)butane?
The IUPAC name of 1-(methyldisulfanyl)butane (CID 521941) is 1-(methyldisulfanyl)butane.
What is the SMILES notation for 1-(methyldisulfanyl)butane?
The canonical SMILES for 1-(methyldisulfanyl)butane is CCCCSSC.
What is the InChIKey of 1-(methyldisulfanyl)butane?
The InChIKey is ABUPWXCYFWRZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12S2/c1-3-4-5-7-6-2/h3-5H2,1-2H3.
What are the key properties of 1-(methyldisulfanyl)butane?
1-(methyldisulfanyl)butane has a molecular weight of 136.28 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methyldisulfanyl)butane is sourced from PubChem (CID 521941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).