4,4,4-trichlorobut-2-ene-1-thiol

C4H5Cl3S — CID 173220894

IUPAC4,4,4-trichlorobut-2-ene-1-thiol
SMILESSCC=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3S/c5-4(6,7)2-1-3-8/h1-2,8H,3H2
InChIKeyCIZWFYIRANGGOA-UHFFFAOYSA-N
MW191.51 g/mol
LogP2.84
Rot. Bonds1

About 4,4,4-trichlorobut-2-ene-1-thiol

4,4,4-trichlorobut-2-ene-1-thiol (PubChem CID 173220894) has the molecular formula C4H5Cl3S and a molecular weight of 191.51 g/mol. Its IUPAC name is 4,4,4-trichlorobut-2-ene-1-thiol.

Molecular Properties

Compound Name4,4,4-trichlorobut-2-ene-1-thiol
PubChem CID173220894
Molecular FormulaC4H5Cl3S
Molecular Weight191.51 g/mol
Exact Mass189.92
IUPAC Name4,4,4-trichlorobut-2-ene-1-thiol
SMILESSCC=CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl3S/c5-4(6,7)2-1-3-8/h1-2,8H,3H2
InChIKeyCIZWFYIRANGGOA-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichlorobut-2-ene-1-thiol?
The IUPAC name of 4,4,4-trichlorobut-2-ene-1-thiol (CID 173220894) is 4,4,4-trichlorobut-2-ene-1-thiol.
What is the SMILES notation for 4,4,4-trichlorobut-2-ene-1-thiol?
The canonical SMILES for 4,4,4-trichlorobut-2-ene-1-thiol is SCC=CC(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichlorobut-2-ene-1-thiol?
The InChIKey is CIZWFYIRANGGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl3S/c5-4(6,7)2-1-3-8/h1-2,8H,3H2.
What are the key properties of 4,4,4-trichlorobut-2-ene-1-thiol?
4,4,4-trichlorobut-2-ene-1-thiol has a molecular weight of 191.51 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichlorobut-2-ene-1-thiol is sourced from PubChem (CID 173220894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).