(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane

C7H13F3S2 — CID 155048630

IUPAC(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane
SMILESCCSS[C@@H](CC)CC(F)(F)F
InChIInChI=1S/C7H13F3S2/c1-3-6(12-11-4-2)5-7(8,9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyMUSGYEUEWYAECB-LURJTMIESA-N
MW218.31 g/mol
LogP4.12
Rot. Bonds5

About (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane

(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane (PubChem CID 155048630) has the molecular formula C7H13F3S2 and a molecular weight of 218.31 g/mol. Its IUPAC name is (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane.

Molecular Properties

Compound Name(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane
PubChem CID155048630
Molecular FormulaC7H13F3S2
Molecular Weight218.31 g/mol
Exact Mass218.04
IUPAC Name(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane
SMILESCCSS[C@@H](CC)CC(F)(F)F
InChIInChI=1S/C7H13F3S2/c1-3-6(12-11-4-2)5-7(8,9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyMUSGYEUEWYAECB-LURJTMIESA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butyldisulfanyl)-1,1,1-trifluoropentane
CID 155048511
7-[(1R)-1-(ethyldisulfanyl)-3,3,3-trifluoropropyl]tridecane
CID 155048637
1,1,1-trifluoro-3-methylpentane
CID 21020397
1,1,1-trichloro-2-(ethyldisulfanyl)butane
CID 166842417
ethane;1,1,1-trifluoropentan-3-ol
CID 170602798
(3R)-1,1,1-trifluoro-3-(trifluoromethyl)pentane
CID 170263516
1,1,1,3-tetrafluoro-3-(1,3,3,3-tetrafluoropropyldisulfanyl)propane
CID 88585021
ethane;3-(ethyldisulfanyl)-2-methylpentane
CID 169267094
3-ethyl-1,1,1-trifluoro-4-methylhexane
CID 147184105
1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-ylsulfanyl)butane
CID 87155190
1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
CID 155242902
N-ethyl-1,1,1-trifluoropentan-3-amine
CID 55149830

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane?
The IUPAC name of (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane (CID 155048630) is (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane.
What is the SMILES notation for (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane?
The canonical SMILES for (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane is CCSS[C@@H](CC)CC(F)(F)F.
What is the InChIKey of (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane?
The InChIKey is MUSGYEUEWYAECB-LURJTMIESA-N. The full InChI is InChI=1S/C7H13F3S2/c1-3-6(12-11-4-2)5-7(8,9)10/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane?
(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane has a molecular weight of 218.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane is sourced from PubChem (CID 155048630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).