4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide

C9H15F3OS2 — CID 46836216

IUPAC4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide
SMILESO=S1CCC(CSCCC(F)(F)F)CC1
InChIInChI=1S/C9H15F3OS2/c10-9(11,12)3-4-14-7-8-1-5-15(13)6-2-8/h8H,1-7H2
InChIKeyOXKFFZJUWPYIKN-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.83
Rot. Bonds4

About 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide

4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide (PubChem CID 46836216) has the molecular formula C9H15F3OS2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide
PubChem CID46836216
Molecular FormulaC9H15F3OS2
Molecular Weight260.35 g/mol
Exact Mass260.05
IUPAC Name4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide
SMILESO=S1CCC(CSCCC(F)(F)F)CC1
InChIInChI=1S/C9H15F3OS2/c10-9(11,12)3-4-14-7-8-1-5-15(13)6-2-8/h8H,1-7H2
InChIKeyOXKFFZJUWPYIKN-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide?
The IUPAC name of 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide (CID 46836216) is 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide.
What is the SMILES notation for 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide?
The canonical SMILES for 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide is O=S1CCC(CSCCC(F)(F)F)CC1.
What is the InChIKey of 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide?
The InChIKey is OXKFFZJUWPYIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3OS2/c10-9(11,12)3-4-14-7-8-1-5-15(13)6-2-8/h8H,1-7H2.
What are the key properties of 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide?
4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide has a molecular weight of 260.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylsulfanylmethyl)thiane 1-oxide is sourced from PubChem (CID 46836216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).