4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol

C11H13F6NOS2 — CID 163395554

IUPAC4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol
SMILESFc1ccc(NCC2COCC2S)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C11H13F6NOS2/c12-9-2-1-8(3-11(9)21(13,14,15,16)17)18-4-7-5-19-6-10(7)20/h1-3,7,10,18,20H,4-6H2
InChIKeyLDDSHNFJOMEMDE-UHFFFAOYSA-N
MW353.35 g/mol
LogP4.84
Rot. Bonds4

About 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol

4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol (PubChem CID 163395554) has the molecular formula C11H13F6NOS2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol.

Molecular Properties

Compound Name4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol
PubChem CID163395554
Molecular FormulaC11H13F6NOS2
Molecular Weight353.35 g/mol
Exact Mass353.03
IUPAC Name4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol
SMILESFc1ccc(NCC2COCC2S)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C11H13F6NOS2/c12-9-2-1-8(3-11(9)21(13,14,15,16)17)18-4-7-5-19-6-10(7)20/h1-3,7,10,18,20H,4-6H2
InChIKeyLDDSHNFJOMEMDE-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol?
The IUPAC name of 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol (CID 163395554) is 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol.
What is the SMILES notation for 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol?
The canonical SMILES for 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol is Fc1ccc(NCC2COCC2S)cc1S(F)(F)(F)(F)F.
What is the InChIKey of 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol?
The InChIKey is LDDSHNFJOMEMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6NOS2/c12-9-2-1-8(3-11(9)21(13,14,15,16)17)18-4-7-5-19-6-10(7)20/h1-3,7,10,18,20H,4-6H2.
What are the key properties of 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol?
4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol has a molecular weight of 353.35 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(pentafluoro-λ6-sulfanyl)anilino]methyl]oxolane-3-thiol is sourced from PubChem (CID 163395554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).