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

C9H17F3S2 — CID 155048511

IUPAC3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane
SMILESCCC(CC(F)(F)F)SSC(C)(C)C
InChIInChI=1S/C9H17F3S2/c1-5-7(6-9(10,11)12)13-14-8(2,3)4/h7H,5-6H2,1-4H3
InChIKeyVBMKSVYOHXIQQC-UHFFFAOYSA-N
MW246.36 g/mol
LogP4.90
Rot. Bonds4

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

3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane (PubChem CID 155048511) has the molecular formula C9H17F3S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane.

Molecular Properties

Compound Name3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane
PubChem CID155048511
Molecular FormulaC9H17F3S2
Molecular Weight246.36 g/mol
Exact Mass246.07
IUPAC Name3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane
SMILESCCC(CC(F)(F)F)SSC(C)(C)C
InChIInChI=1S/C9H17F3S2/c1-5-7(6-9(10,11)12)13-14-8(2,3)4/h7H,5-6H2,1-4H3
InChIKeyVBMKSVYOHXIQQC-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane?
The IUPAC name of 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane (CID 155048511) is 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane.
What is the SMILES notation for 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane?
The canonical SMILES for 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane is CCC(CC(F)(F)F)SSC(C)(C)C.
What is the InChIKey of 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane?
The InChIKey is VBMKSVYOHXIQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3S2/c1-5-7(6-9(10,11)12)13-14-8(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane?
3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane has a molecular weight of 246.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane is sourced from PubChem (CID 155048511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).