1-(2-methylpropyldisulfanyl)butane

C8H18S2 — CID 525411

IUPAC1-(2-methylpropyldisulfanyl)butane
SMILESCCCCSSCC(C)C
InChIInChI=1S/C8H18S2/c1-4-5-6-9-10-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyKGJLLHJPENRUFS-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.82
Rot. Bonds6

About 1-(2-methylpropyldisulfanyl)butane

1-(2-methylpropyldisulfanyl)butane (PubChem CID 525411) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is 1-(2-methylpropyldisulfanyl)butane.

Molecular Properties

Compound Name1-(2-methylpropyldisulfanyl)butane
PubChem CID525411
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Name1-(2-methylpropyldisulfanyl)butane
SMILESCCCCSSCC(C)C
InChIInChI=1S/C8H18S2/c1-4-5-6-9-10-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyKGJLLHJPENRUFS-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.37
LogP ≤ 53.82
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-(2-methylpropyldisulfanyl)butane?
The IUPAC name of 1-(2-methylpropyldisulfanyl)butane (CID 525411) is 1-(2-methylpropyldisulfanyl)butane.
What is the SMILES notation for 1-(2-methylpropyldisulfanyl)butane?
The canonical SMILES for 1-(2-methylpropyldisulfanyl)butane is CCCCSSCC(C)C.
What is the InChIKey of 1-(2-methylpropyldisulfanyl)butane?
The InChIKey is KGJLLHJPENRUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c1-4-5-6-9-10-7-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 1-(2-methylpropyldisulfanyl)butane?
1-(2-methylpropyldisulfanyl)butane has a molecular weight of 178.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyldisulfanyl)butane is sourced from PubChem (CID 525411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).