2-(propylsulfanylmethylsulfanyl)butane

C8H18S2 — CID 525451

IUPAC2-(propylsulfanylmethylsulfanyl)butane
SMILESCCCSCSC(C)CC
InChIInChI=1S/C8H18S2/c1-4-6-9-7-10-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyZKEDAGLBUZZGBW-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.62
Rot. Bonds6

About 2-(propylsulfanylmethylsulfanyl)butane

2-(propylsulfanylmethylsulfanyl)butane (PubChem CID 525451) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is 2-(propylsulfanylmethylsulfanyl)butane.

Molecular Properties

Compound Name2-(propylsulfanylmethylsulfanyl)butane
PubChem CID525451
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Name2-(propylsulfanylmethylsulfanyl)butane
SMILESCCCSCSC(C)CC
InChIInChI=1S/C8H18S2/c1-4-6-9-7-10-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyZKEDAGLBUZZGBW-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfanylmethylsulfanyl)butane?
The IUPAC name of 2-(propylsulfanylmethylsulfanyl)butane (CID 525451) is 2-(propylsulfanylmethylsulfanyl)butane.
What is the SMILES notation for 2-(propylsulfanylmethylsulfanyl)butane?
The canonical SMILES for 2-(propylsulfanylmethylsulfanyl)butane is CCCSCSC(C)CC.
What is the InChIKey of 2-(propylsulfanylmethylsulfanyl)butane?
The InChIKey is ZKEDAGLBUZZGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c1-4-6-9-7-10-8(3)5-2/h8H,4-7H2,1-3H3.
What are the key properties of 2-(propylsulfanylmethylsulfanyl)butane?
2-(propylsulfanylmethylsulfanyl)butane has a molecular weight of 178.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfanylmethylsulfanyl)butane is sourced from PubChem (CID 525451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).