butyl 2,2,3,3,3-pentafluoropropanedithioate

C7H9F5S2 — CID 101413111

IUPACbutyl 2,2,3,3,3-pentafluoropropanedithioate
SMILESCCCCSC(=S)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5S2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3
InChIKeyKFTBILGPTYFLTB-UHFFFAOYSA-N
MW252.27 g/mol
LogP4.04
Rot. Bonds4

About butyl 2,2,3,3,3-pentafluoropropanedithioate

butyl 2,2,3,3,3-pentafluoropropanedithioate (PubChem CID 101413111) has the molecular formula C7H9F5S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is butyl 2,2,3,3,3-pentafluoropropanedithioate.

Molecular Properties

Compound Namebutyl 2,2,3,3,3-pentafluoropropanedithioate
PubChem CID101413111
Molecular FormulaC7H9F5S2
Molecular Weight252.27 g/mol
Exact Mass252.01
IUPAC Namebutyl 2,2,3,3,3-pentafluoropropanedithioate
SMILESCCCCSC(=S)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H9F5S2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3
InChIKeyKFTBILGPTYFLTB-UHFFFAOYSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 2,2,3,3,3-pentafluoropropanedithioate?
The IUPAC name of butyl 2,2,3,3,3-pentafluoropropanedithioate (CID 101413111) is butyl 2,2,3,3,3-pentafluoropropanedithioate.
What is the SMILES notation for butyl 2,2,3,3,3-pentafluoropropanedithioate?
The canonical SMILES for butyl 2,2,3,3,3-pentafluoropropanedithioate is CCCCSC(=S)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2,2,3,3,3-pentafluoropropanedithioate?
The InChIKey is KFTBILGPTYFLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5S2/c1-2-3-4-14-5(13)6(8,9)7(10,11)12/h2-4H2,1H3.
What are the key properties of butyl 2,2,3,3,3-pentafluoropropanedithioate?
butyl 2,2,3,3,3-pentafluoropropanedithioate has a molecular weight of 252.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,3,3,3-pentafluoropropanedithioate is sourced from PubChem (CID 101413111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).