1,1,1-trifluorobut-3-ene-2-thiol

C4H5F3S — CID 173287848

IUPAC1,1,1-trifluorobut-3-ene-2-thiol
SMILESC=CC(S)C(F)(F)F
InChIInChI=1S/C4H5F3S/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyNREDGTJMFXNDMO-UHFFFAOYSA-N
MW142.14 g/mol
LogP2.03
Rot. Bonds1

About 1,1,1-trifluorobut-3-ene-2-thiol

1,1,1-trifluorobut-3-ene-2-thiol (PubChem CID 173287848) has the molecular formula C4H5F3S and a molecular weight of 142.14 g/mol. Its IUPAC name is 1,1,1-trifluorobut-3-ene-2-thiol.

Molecular Properties

Compound Name1,1,1-trifluorobut-3-ene-2-thiol
PubChem CID173287848
Molecular FormulaC4H5F3S
Molecular Weight142.14 g/mol
Exact Mass142.01
IUPAC Name1,1,1-trifluorobut-3-ene-2-thiol
SMILESC=CC(S)C(F)(F)F
InChIInChI=1S/C4H5F3S/c1-2-3(8)4(5,6)7/h2-3,8H,1H2
InChIKeyNREDGTJMFXNDMO-UHFFFAOYSA-N
XLogP2.03
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.14
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-Difluoropent-4-ene-1-thiol
CID 10197730
4,4-Difluorobut-3-ene-1-thiol
CID 23193584
4-Fluorobut-3-ene-1-thiol
CID 57046145
(E)-4,4,4-trifluorobut-2-ene-1-thiol
CID 88026155
(E)-4-fluorobut-3-ene-1-thiol
CID 88076414
4,4-Difluorobut-3-ene-2-thiol
CID 117899698
(1E)-3-(trifluoromethyl)buta-1,3-diene-1-thiol
CID 129140541
2,2-Difluorobut-3-ene-1-thiol
CID 139539647
Trifluoro(4,4,4-trifluorobut-1-enylsulfanyl)-lambda4-sulfane
CID 140006856
4-(Trifluoromethylsulfanyl)but-1-ene
CID 141487415
3-(trifluoromethyl)-3H-dithiole
CID 150653614
4-Fluorobut-1-ene-1-thiol
CID 173122292

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobut-3-ene-2-thiol?
The IUPAC name of 1,1,1-trifluorobut-3-ene-2-thiol (CID 173287848) is 1,1,1-trifluorobut-3-ene-2-thiol.
What is the SMILES notation for 1,1,1-trifluorobut-3-ene-2-thiol?
The canonical SMILES for 1,1,1-trifluorobut-3-ene-2-thiol is C=CC(S)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobut-3-ene-2-thiol?
The InChIKey is NREDGTJMFXNDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3S/c1-2-3(8)4(5,6)7/h2-3,8H,1H2.
What are the key properties of 1,1,1-trifluorobut-3-ene-2-thiol?
1,1,1-trifluorobut-3-ene-2-thiol has a molecular weight of 142.14 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobut-3-ene-2-thiol is sourced from PubChem (CID 173287848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).