(1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol

C10H12F3NS — CID 89426000

IUPAC(1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(\C=C(/C)C(F)(F)F)C(/N)=C/S
InChIInChI=1S/C10H12F3NS/c1-3-4-8(9(14)6-15)5-7(2)10(11,12)13/h3-6,15H,1,14H2,2H3/b7-5+,8-4+,9-6-
InChIKeyYMGGISXTHFGBBY-WEPJTLFRSA-N
MW235.27 g/mol
LogP3.34
Rot. Bonds3

About (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol

(1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol (PubChem CID 89426000) has the molecular formula C10H12F3NS and a molecular weight of 235.27 g/mol. Its IUPAC name is (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol
PubChem CID89426000
Molecular FormulaC10H12F3NS
Molecular Weight235.27 g/mol
Exact Mass235.06
IUPAC Name(1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(\C=C(/C)C(F)(F)F)C(/N)=C/S
InChIInChI=1S/C10H12F3NS/c1-3-4-8(9(14)6-15)5-7(2)10(11,12)13/h3-6,15H,1,14H2,2H3/b7-5+,8-4+,9-6-
InChIKeyYMGGISXTHFGBBY-WEPJTLFRSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol?
The IUPAC name of (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol (CID 89426000) is (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol.
What is the SMILES notation for (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol?
The canonical SMILES for (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol is C=C/C=C(\C=C(/C)C(F)(F)F)C(/N)=C/S.
What is the InChIKey of (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol?
The InChIKey is YMGGISXTHFGBBY-WEPJTLFRSA-N. The full InChI is InChI=1S/C10H12F3NS/c1-3-4-8(9(14)6-15)5-7(2)10(11,12)13/h3-6,15H,1,14H2,2H3/b7-5+,8-4+,9-6-.
What are the key properties of (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol?
(1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol has a molecular weight of 235.27 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-amino-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 89426000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).