2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite

C10H16FN3S — CID 155274996

IUPAC2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite
SMILESC=C(C)CCCn1nncc1CCSF
InChIInChI=1S/C10H16FN3S/c1-9(2)4-3-6-14-10(5-7-15-11)8-12-13-14/h8H,1,3-7H2,2H3
InChIKeyXTSFPWLCAHFHHX-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.79
Rot. Bonds7

About 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite

2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite (PubChem CID 155274996) has the molecular formula C10H16FN3S and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite.

Molecular Properties

Compound Name2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite
PubChem CID155274996
Molecular FormulaC10H16FN3S
Molecular Weight229.32 g/mol
Exact Mass229.10
IUPAC Name2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite
SMILESC=C(C)CCCn1nncc1CCSF
InChIInChI=1S/C10H16FN3S/c1-9(2)4-3-6-14-10(5-7-15-11)8-12-13-14/h8H,1,3-7H2,2H3
InChIKeyXTSFPWLCAHFHHX-UHFFFAOYSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite?
The IUPAC name of 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite (CID 155274996) is 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite.
What is the SMILES notation for 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite?
The canonical SMILES for 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite is C=C(C)CCCn1nncc1CCSF.
What is the InChIKey of 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite?
The InChIKey is XTSFPWLCAHFHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3S/c1-9(2)4-3-6-14-10(5-7-15-11)8-12-13-14/h8H,1,3-7H2,2H3.
What are the key properties of 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite?
2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite has a molecular weight of 229.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpent-4-enyl)triazol-4-yl]ethyl thiohypofluorite is sourced from PubChem (CID 155274996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).