3-(tert-butyldisulfanyl)-1,1-dichlorobutane

C8H16Cl2S2 — CID 169030356

IUPAC3-(tert-butyldisulfanyl)-1,1-dichlorobutane
SMILESCC(CC(Cl)Cl)SSC(C)(C)C
InChIInChI=1S/C8H16Cl2S2/c1-6(5-7(9)10)11-12-8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyLKTNXIUTDIFGCI-UHFFFAOYSA-N
MW247.26 g/mol
LogP4.75
Rot. Bonds4

About 3-(tert-butyldisulfanyl)-1,1-dichlorobutane

3-(tert-butyldisulfanyl)-1,1-dichlorobutane (PubChem CID 169030356) has the molecular formula C8H16Cl2S2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-(tert-butyldisulfanyl)-1,1-dichlorobutane.

Molecular Properties

Compound Name3-(tert-butyldisulfanyl)-1,1-dichlorobutane
PubChem CID169030356
Molecular FormulaC8H16Cl2S2
Molecular Weight247.26 g/mol
Exact Mass246.01
IUPAC Name3-(tert-butyldisulfanyl)-1,1-dichlorobutane
SMILESCC(CC(Cl)Cl)SSC(C)(C)C
InChIInChI=1S/C8H16Cl2S2/c1-6(5-7(9)10)11-12-8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyLKTNXIUTDIFGCI-UHFFFAOYSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyldisulfanyl)-1,1-dichlorobutane?
The IUPAC name of 3-(tert-butyldisulfanyl)-1,1-dichlorobutane (CID 169030356) is 3-(tert-butyldisulfanyl)-1,1-dichlorobutane.
What is the SMILES notation for 3-(tert-butyldisulfanyl)-1,1-dichlorobutane?
The canonical SMILES for 3-(tert-butyldisulfanyl)-1,1-dichlorobutane is CC(CC(Cl)Cl)SSC(C)(C)C.
What is the InChIKey of 3-(tert-butyldisulfanyl)-1,1-dichlorobutane?
The InChIKey is LKTNXIUTDIFGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl2S2/c1-6(5-7(9)10)11-12-8(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 3-(tert-butyldisulfanyl)-1,1-dichlorobutane?
3-(tert-butyldisulfanyl)-1,1-dichlorobutane has a molecular weight of 247.26 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyldisulfanyl)-1,1-dichlorobutane is sourced from PubChem (CID 169030356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).