2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol

C10H18FN3S — CID 91333124

IUPAC2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol
SMILESCCCCC(CS)c1cn(CCF)nn1
InChIInChI=1S/C10H18FN3S/c1-2-3-4-9(8-15)10-7-14(6-5-11)13-12-10/h7,9,15H,2-6,8H2,1H3
InChIKeyPYYYEWBMPGEBQP-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds7

About 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol

2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol (PubChem CID 91333124) has the molecular formula C10H18FN3S and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol
PubChem CID91333124
Molecular FormulaC10H18FN3S
Molecular Weight231.34 g/mol
Exact Mass231.12
IUPAC Name2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol
SMILESCCCCC(CS)c1cn(CCF)nn1
InChIInChI=1S/C10H18FN3S/c1-2-3-4-9(8-15)10-7-14(6-5-11)13-12-10/h7,9,15H,2-6,8H2,1H3
InChIKeyPYYYEWBMPGEBQP-UHFFFAOYSA-N
XLogP2.45
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol?
The IUPAC name of 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol (CID 91333124) is 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol.
What is the SMILES notation for 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol?
The canonical SMILES for 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol is CCCCC(CS)c1cn(CCF)nn1.
What is the InChIKey of 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol?
The InChIKey is PYYYEWBMPGEBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FN3S/c1-2-3-4-9(8-15)10-7-14(6-5-11)13-12-10/h7,9,15H,2-6,8H2,1H3.
What are the key properties of 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol?
2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol has a molecular weight of 231.34 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)triazol-4-yl]hexane-1-thiol is sourced from PubChem (CID 91333124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).