2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite

C9H14FN3OS — CID 145282488

IUPAC2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite
SMILESCC(=O)CCCn1cc(CCSF)nn1
InChIInChI=1S/C9H14FN3OS/c1-8(14)3-2-5-13-7-9(11-12-13)4-6-15-10/h7H,2-6H2,1H3
InChIKeyVGKLYSMGUWNFFI-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.81
Rot. Bonds7

About 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite

2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite (PubChem CID 145282488) has the molecular formula C9H14FN3OS and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite.

Molecular Properties

Compound Name2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite
PubChem CID145282488
Molecular FormulaC9H14FN3OS
Molecular Weight231.30 g/mol
Exact Mass231.08
IUPAC Name2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite
SMILESCC(=O)CCCn1cc(CCSF)nn1
InChIInChI=1S/C9H14FN3OS/c1-8(14)3-2-5-13-7-9(11-12-13)4-6-15-10/h7H,2-6H2,1H3
InChIKeyVGKLYSMGUWNFFI-UHFFFAOYSA-N
XLogP1.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite?
The IUPAC name of 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite (CID 145282488) is 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite.
What is the SMILES notation for 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite?
The canonical SMILES for 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite is CC(=O)CCCn1cc(CCSF)nn1.
What is the InChIKey of 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite?
The InChIKey is VGKLYSMGUWNFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3OS/c1-8(14)3-2-5-13-7-9(11-12-13)4-6-15-10/h7H,2-6H2,1H3.
What are the key properties of 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite?
2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite has a molecular weight of 231.30 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-oxopentyl)triazol-4-yl]ethyl thiohypofluorite is sourced from PubChem (CID 145282488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).