1-tert-butylsulfinyl-4-methylsulfanylbutane

C9H20OS2 — CID 102006899

IUPAC1-tert-butylsulfinyl-4-methylsulfanylbutane
SMILESCSCCCCS(=O)C(C)(C)C
InChIInChI=1S/C9H20OS2/c1-9(2,3)12(10)8-6-5-7-11-4/h5-8H2,1-4H3
InChIKeyWGQFCOCFUFBJRC-UHFFFAOYSA-N
MW208.39 g/mol
LogP2.68
Rot. Bonds5

About 1-tert-butylsulfinyl-4-methylsulfanylbutane

1-tert-butylsulfinyl-4-methylsulfanylbutane (PubChem CID 102006899) has the molecular formula C9H20OS2 and a molecular weight of 208.39 g/mol. Its IUPAC name is 1-tert-butylsulfinyl-4-methylsulfanylbutane.

Molecular Properties

Compound Name1-tert-butylsulfinyl-4-methylsulfanylbutane
PubChem CID102006899
Molecular FormulaC9H20OS2
Molecular Weight208.39 g/mol
Exact Mass208.10
IUPAC Name1-tert-butylsulfinyl-4-methylsulfanylbutane
SMILESCSCCCCS(=O)C(C)(C)C
InChIInChI=1S/C9H20OS2/c1-9(2,3)12(10)8-6-5-7-11-4/h5-8H2,1-4H3
InChIKeyWGQFCOCFUFBJRC-UHFFFAOYSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Isopentyl sulfoxide
CID 24407
Dibutyl sulfoxide
CID 16568
Hexyl sulfoxide
CID 16593
Isobutyl sulfoxide
CID 18328
Pentyl sulfoxide
CID 74806
2-((1-Methylpropyl)sulfinyl)butane
CID 114469
Propyl 1-(propylsulfinyl)propyl disulfide
CID 85752107
1-(Methylsulfinyl)propyl propyl disulfide
CID 14704627
Sulfone, bis(2-(butylthio)ethyl)
CID 205255
Methyl 1-(propylsulfinyl)propyl disulfide
CID 101415958
Sulfoxide, butyl isopropyl
CID 538410
Sulfoxide, butyl propyl
CID 564183

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfinyl-4-methylsulfanylbutane?
The IUPAC name of 1-tert-butylsulfinyl-4-methylsulfanylbutane (CID 102006899) is 1-tert-butylsulfinyl-4-methylsulfanylbutane.
What is the SMILES notation for 1-tert-butylsulfinyl-4-methylsulfanylbutane?
The canonical SMILES for 1-tert-butylsulfinyl-4-methylsulfanylbutane is CSCCCCS(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfinyl-4-methylsulfanylbutane?
The InChIKey is WGQFCOCFUFBJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS2/c1-9(2,3)12(10)8-6-5-7-11-4/h5-8H2,1-4H3.
What are the key properties of 1-tert-butylsulfinyl-4-methylsulfanylbutane?
1-tert-butylsulfinyl-4-methylsulfanylbutane has a molecular weight of 208.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfinyl-4-methylsulfanylbutane is sourced from PubChem (CID 102006899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).