(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol

C4H5F3S — CID 143618385

IUPAC(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol
SMILESC/C(=C\S)C(F)(F)F
InChIInChI=1S/C4H5F3S/c1-3(2-8)4(5,6)7/h2,8H,1H3/b3-2+
InChIKeyNQTYWYJVFNCQFA-NSCUHMNNSA-N
MW142.15 g/mol
LogP2.38
Rot. Bonds

About (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol

(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol (PubChem CID 143618385) has the molecular formula C4H5F3S and a molecular weight of 142.15 g/mol. Its IUPAC name is (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol
PubChem CID143618385
Molecular FormulaC4H5F3S
Molecular Weight142.15 g/mol
Exact Mass142.01
IUPAC Name(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol
SMILESC/C(=C\S)C(F)(F)F
InChIInChI=1S/C4H5F3S/c1-3(2-8)4(5,6)7/h2,8H,1H3/b3-2+
InChIKeyNQTYWYJVFNCQFA-NSCUHMNNSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol?
The IUPAC name of (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol (CID 143618385) is (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol.
What is the SMILES notation for (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol?
The canonical SMILES for (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol is C/C(=C\S)C(F)(F)F.
What is the InChIKey of (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol?
The InChIKey is NQTYWYJVFNCQFA-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H5F3S/c1-3(2-8)4(5,6)7/h2,8H,1H3/b3-2+.
What are the key properties of (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol?
(E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol has a molecular weight of 142.15 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,3,3-trifluoro-2-methylprop-1-ene-1-thiol is sourced from PubChem (CID 143618385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).