butyl 2,2,2-trifluoroethanedithioate

C6H9F3S2 — CID 4739340

IUPACbutyl 2,2,2-trifluoroethanedithioate
SMILESCCCCSC(=S)C(F)(F)F
InChIInChI=1S/C6H9F3S2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
InChIKeyCFODYKXKEDWEEV-UHFFFAOYSA-N
MW202.27 g/mol
LogP3.41
Rot. Bonds3

About butyl 2,2,2-trifluoroethanedithioate

butyl 2,2,2-trifluoroethanedithioate (PubChem CID 4739340) has the molecular formula C6H9F3S2 and a molecular weight of 202.27 g/mol. Its IUPAC name is butyl 2,2,2-trifluoroethanedithioate.

Molecular Properties

Compound Namebutyl 2,2,2-trifluoroethanedithioate
PubChem CID4739340
Molecular FormulaC6H9F3S2
Molecular Weight202.27 g/mol
Exact Mass202.01
IUPAC Namebutyl 2,2,2-trifluoroethanedithioate
SMILESCCCCSC(=S)C(F)(F)F
InChIInChI=1S/C6H9F3S2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
InChIKeyCFODYKXKEDWEEV-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2,2-trifluoroethanedithioate?
The IUPAC name of butyl 2,2,2-trifluoroethanedithioate (CID 4739340) is butyl 2,2,2-trifluoroethanedithioate.
What is the SMILES notation for butyl 2,2,2-trifluoroethanedithioate?
The canonical SMILES for butyl 2,2,2-trifluoroethanedithioate is CCCCSC(=S)C(F)(F)F.
What is the InChIKey of butyl 2,2,2-trifluoroethanedithioate?
The InChIKey is CFODYKXKEDWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3S2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3.
What are the key properties of butyl 2,2,2-trifluoroethanedithioate?
butyl 2,2,2-trifluoroethanedithioate has a molecular weight of 202.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,2-trifluoroethanedithioate is sourced from PubChem (CID 4739340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).