1-(butyldisulfanyl)-3-methylbutane

C9H20S2 — CID 537732

IUPAC1-(butyldisulfanyl)-3-methylbutane
SMILESCCCCSSCCC(C)C
InChIInChI=1S/C9H20S2/c1-4-5-7-10-11-8-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyKUZHXQJLDDECCL-UHFFFAOYSA-N
MW192.39 g/mol
LogP4.21
Rot. Bonds7

About 1-(butyldisulfanyl)-3-methylbutane

1-(butyldisulfanyl)-3-methylbutane (PubChem CID 537732) has the molecular formula C9H20S2 and a molecular weight of 192.39 g/mol. Its IUPAC name is 1-(butyldisulfanyl)-3-methylbutane.

Molecular Properties

Compound Name1-(butyldisulfanyl)-3-methylbutane
PubChem CID537732
Molecular FormulaC9H20S2
Molecular Weight192.39 g/mol
Exact Mass192.10
IUPAC Name1-(butyldisulfanyl)-3-methylbutane
SMILESCCCCSSCCC(C)C
InChIInChI=1S/C9H20S2/c1-4-5-7-10-11-8-6-9(2)3/h9H,4-8H2,1-3H3
InChIKeyKUZHXQJLDDECCL-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.39
LogP ≤ 54.21
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-(butyldisulfanyl)-3-methylbutane?
The IUPAC name of 1-(butyldisulfanyl)-3-methylbutane (CID 537732) is 1-(butyldisulfanyl)-3-methylbutane.
What is the SMILES notation for 1-(butyldisulfanyl)-3-methylbutane?
The canonical SMILES for 1-(butyldisulfanyl)-3-methylbutane is CCCCSSCCC(C)C.
What is the InChIKey of 1-(butyldisulfanyl)-3-methylbutane?
The InChIKey is KUZHXQJLDDECCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S2/c1-4-5-7-10-11-8-6-9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 1-(butyldisulfanyl)-3-methylbutane?
1-(butyldisulfanyl)-3-methylbutane has a molecular weight of 192.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butyldisulfanyl)-3-methylbutane is sourced from PubChem (CID 537732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).