1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane

C5H8ClF3S3 — CID 593215

IUPAC1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane
SMILESFC(F)(F)SSCCCSCCl
InChIInChI=1S/C5H8ClF3S3/c6-4-10-2-1-3-11-12-5(7,8)9/h1-4H2
InChIKeyADSFELPMDIZQOM-UHFFFAOYSA-N
MW256.77 g/mol
LogP4.21
Rot. Bonds6

About 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane

1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane (PubChem CID 593215) has the molecular formula C5H8ClF3S3 and a molecular weight of 256.77 g/mol. Its IUPAC name is 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane.

Molecular Properties

Compound Name1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane
PubChem CID593215
Molecular FormulaC5H8ClF3S3
Molecular Weight256.77 g/mol
Exact Mass255.94
IUPAC Name1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane
SMILESFC(F)(F)SSCCCSCCl
InChIInChI=1S/C5H8ClF3S3/c6-4-10-2-1-3-11-12-5(7,8)9/h1-4H2
InChIKeyADSFELPMDIZQOM-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Chloroethylsulfanyl)-1,1,1-trifluorobutane
CID 104084091
3-(2-Chloroethylsulfanyl)-1,1,1-trifluoropropane
CID 104084093
1-Chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane
CID 116628331
1-[Chloro(difluoro)methyl]sulfanylbutane
CID 154167716
2-[Chloro(difluoro)methyl]sulfanylbutane
CID 154318946

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane?
The IUPAC name of 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane (CID 593215) is 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane.
What is the SMILES notation for 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane?
The canonical SMILES for 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane is FC(F)(F)SSCCCSCCl.
What is the InChIKey of 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane?
The InChIKey is ADSFELPMDIZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClF3S3/c6-4-10-2-1-3-11-12-5(7,8)9/h1-4H2.
What are the key properties of 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane?
1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane has a molecular weight of 256.77 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfanyl)-3-(trifluoromethyldisulfanyl)propane is sourced from PubChem (CID 593215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).