1-(trifluoromethyldisulfanyl)propane

C4H7F3S2 — CID 550486

IUPAC1-(trifluoromethyldisulfanyl)propane
SMILESCCCSSC(F)(F)F
InChIInChI=1S/C4H7F3S2/c1-2-3-8-9-4(5,6)7/h2-3H2,1H3
InChIKeyTXVDSMPMWOYUFV-UHFFFAOYSA-N
MW176.23 g/mol
LogP3.30
Rot. Bonds3

About 1-(trifluoromethyldisulfanyl)propane

1-(trifluoromethyldisulfanyl)propane (PubChem CID 550486) has the molecular formula C4H7F3S2 and a molecular weight of 176.23 g/mol. Its IUPAC name is 1-(trifluoromethyldisulfanyl)propane.

Molecular Properties

Compound Name1-(trifluoromethyldisulfanyl)propane
PubChem CID550486
Molecular FormulaC4H7F3S2
Molecular Weight176.23 g/mol
Exact Mass175.99
IUPAC Name1-(trifluoromethyldisulfanyl)propane
SMILESCCCSSC(F)(F)F
InChIInChI=1S/C4H7F3S2/c1-2-3-8-9-4(5,6)7/h2-3H2,1H3
InChIKeyTXVDSMPMWOYUFV-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyldisulfanyl)propane?
The IUPAC name of 1-(trifluoromethyldisulfanyl)propane (CID 550486) is 1-(trifluoromethyldisulfanyl)propane.
What is the SMILES notation for 1-(trifluoromethyldisulfanyl)propane?
The canonical SMILES for 1-(trifluoromethyldisulfanyl)propane is CCCSSC(F)(F)F.
What is the InChIKey of 1-(trifluoromethyldisulfanyl)propane?
The InChIKey is TXVDSMPMWOYUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3S2/c1-2-3-8-9-4(5,6)7/h2-3H2,1H3.
What are the key properties of 1-(trifluoromethyldisulfanyl)propane?
1-(trifluoromethyldisulfanyl)propane has a molecular weight of 176.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyldisulfanyl)propane is sourced from PubChem (CID 550486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).