1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane

C7H13F3S2 — CID 155242902

IUPAC1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
SMILESCCC(SSC(C)C)C(F)(F)F
InChIInChI=1S/C7H13F3S2/c1-4-6(7(8,9)10)12-11-5(2)3/h5-6H,4H2,1-3H3
InChIKeyJPUWDOWLURCISA-UHFFFAOYSA-N
MW218.31 g/mol
LogP4.12
Rot. Bonds4

About 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane

1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane (PubChem CID 155242902) has the molecular formula C7H13F3S2 and a molecular weight of 218.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
PubChem CID155242902
Molecular FormulaC7H13F3S2
Molecular Weight218.31 g/mol
Exact Mass218.04
IUPAC Name1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane
SMILESCCC(SSC(C)C)C(F)(F)F
InChIInChI=1S/C7H13F3S2/c1-4-6(7(8,9)10)12-11-5(2)3/h5-6H,4H2,1-3H3
InChIKeyJPUWDOWLURCISA-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
(4S)-1,1,1-trifluoro-4,6-dimethyl-2-(trifluoromethyl)octane
CID 162565370
1,1,1-trichloro-2-(ethyldisulfanyl)butane
CID 166842417
2-ethylsulfanyl-1,1,1-trifluoro-6-methylheptane
CID 166781344
(2S)-1,1,1-trifluoro-2-methyl-3-(trifluoromethyl)pentane
CID 162578568
(2R)-2-butan-2-ylsulfanyl-1,1,1-trifluoro-3-methylbutane
CID 166781458
3-ethyl-1,1,1-trifluoro-2,4-dimethylpentane
CID 166136871
3-methyl-2-(trifluoromethyl)pentanoic acid
CID 23571813
(3S)-3-(ethyldisulfanyl)-1,1,1-trifluoropentane
CID 155048630
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
(2S)-2-[[(2R)-butan-2-yl]disulfanyl]butane
CID 7458634

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane?
The IUPAC name of 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane (CID 155242902) is 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane?
The canonical SMILES for 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane is CCC(SSC(C)C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane?
The InChIKey is JPUWDOWLURCISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3S2/c1-4-6(7(8,9)10)12-11-5(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane?
1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane has a molecular weight of 218.31 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(propan-2-yldisulfanyl)butane is sourced from PubChem (CID 155242902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).