3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane

C14H30S4 — CID 163195821

IUPAC3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane
SMILESCCCSC(C)CCSSCCC(C)SCCC
InChIInChI=1S/C14H30S4/c1-5-9-15-13(3)7-11-17-18-12-8-14(4)16-10-6-2/h13-14H,5-12H2,1-4H3
InChIKeyYFMFMDPGDJJEGA-UHFFFAOYSA-N
MW326.66 g/mol
LogP6.21
Rot. Bonds13

About 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane

3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane (PubChem CID 163195821) has the molecular formula C14H30S4 and a molecular weight of 326.66 g/mol. Its IUPAC name is 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane.

Molecular Properties

Compound Name3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane
PubChem CID163195821
Molecular FormulaC14H30S4
Molecular Weight326.66 g/mol
Exact Mass326.12
IUPAC Name3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane
SMILESCCCSC(C)CCSSCCC(C)SCCC
InChIInChI=1S/C14H30S4/c1-5-9-15-13(3)7-11-17-18-12-8-14(4)16-10-6-2/h13-14H,5-12H2,1-4H3
InChIKeyYFMFMDPGDJJEGA-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.66
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane?
The IUPAC name of 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane (CID 163195821) is 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane.
What is the SMILES notation for 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane?
The canonical SMILES for 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane is CCCSC(C)CCSSCCC(C)SCCC.
What is the InChIKey of 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane?
The InChIKey is YFMFMDPGDJJEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S4/c1-5-9-15-13(3)7-11-17-18-12-8-14(4)16-10-6-2/h13-14H,5-12H2,1-4H3.
What are the key properties of 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane?
3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane has a molecular weight of 326.66 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-1-(3-propylsulfanylbutyldisulfanyl)butane is sourced from PubChem (CID 163195821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).