2-(propyldisulfanyl)butane

C7H16S2 — CID 521902

IUPAC2-(propyldisulfanyl)butane
SMILESCCCSSC(C)CC
InChIInChI=1S/C7H16S2/c1-4-6-8-9-7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyKHTNPVYWCGRQEA-UHFFFAOYSA-N
MW164.34 g/mol
LogP3.58
Rot. Bonds5

About 2-(propyldisulfanyl)butane

2-(propyldisulfanyl)butane (PubChem CID 521902) has the molecular formula C7H16S2 and a molecular weight of 164.34 g/mol. Its IUPAC name is 2-(propyldisulfanyl)butane.

Molecular Properties

Compound Name2-(propyldisulfanyl)butane
PubChem CID521902
Molecular FormulaC7H16S2
Molecular Weight164.34 g/mol
Exact Mass164.07
IUPAC Name2-(propyldisulfanyl)butane
SMILESCCCSSC(C)CC
InChIInChI=1S/C7H16S2/c1-4-6-8-9-7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyKHTNPVYWCGRQEA-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.34
LogP ≤ 53.58
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
Diethyl disulfide
CID 8077
Dipropyl trisulfide
CID 22383
Methyl propyl disulfide
CID 16592
2,3-Butanedithiol
CID 548353
Butyl disulfide
CID 12386
Diethyl trisulfide
CID 77151
Methyl propyl trisulfide
CID 5319765
Diisopropyl disulfide
CID 77932
Di-sec-butyl disulfide
CID 94314
Ethyl propyl disulfide
CID 35349

Frequently Asked Questions

What is the IUPAC name of 2-(propyldisulfanyl)butane?
The IUPAC name of 2-(propyldisulfanyl)butane (CID 521902) is 2-(propyldisulfanyl)butane.
What is the SMILES notation for 2-(propyldisulfanyl)butane?
The canonical SMILES for 2-(propyldisulfanyl)butane is CCCSSC(C)CC.
What is the InChIKey of 2-(propyldisulfanyl)butane?
The InChIKey is KHTNPVYWCGRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S2/c1-4-6-8-9-7(3)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 2-(propyldisulfanyl)butane?
2-(propyldisulfanyl)butane has a molecular weight of 164.34 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propyldisulfanyl)butane is sourced from PubChem (CID 521902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).