O-(3,4,4-trifluorobut-3-enyl) carbamothioate

C5H6F3NOS — CID 87731803

IUPACO-(3,4,4-trifluorobut-3-enyl) carbamothioate
SMILESNC(=S)OCCC(F)=C(F)F
InChIInChI=1S/C5H6F3NOS/c6-3(4(7)8)1-2-10-5(9)11/h1-2H2,(H2,9,11)
InChIKeyVRKJQHCAILQALM-UHFFFAOYSA-N
MW185.17 g/mol
LogP1.71
Rot. Bonds3

About O-(3,4,4-trifluorobut-3-enyl) carbamothioate

O-(3,4,4-trifluorobut-3-enyl) carbamothioate (PubChem CID 87731803) has the molecular formula C5H6F3NOS and a molecular weight of 185.17 g/mol. Its IUPAC name is O-(3,4,4-trifluorobut-3-enyl) carbamothioate.

Molecular Properties

Compound NameO-(3,4,4-trifluorobut-3-enyl) carbamothioate
PubChem CID87731803
Molecular FormulaC5H6F3NOS
Molecular Weight185.17 g/mol
Exact Mass185.01
IUPAC NameO-(3,4,4-trifluorobut-3-enyl) carbamothioate
SMILESNC(=S)OCCC(F)=C(F)F
InChIInChI=1S/C5H6F3NOS/c6-3(4(7)8)1-2-10-5(9)11/h1-2H2,(H2,9,11)
InChIKeyVRKJQHCAILQALM-UHFFFAOYSA-N
XLogP1.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3,4,4-trifluorobut-3-enyl) carbamothioate?
The IUPAC name of O-(3,4,4-trifluorobut-3-enyl) carbamothioate (CID 87731803) is O-(3,4,4-trifluorobut-3-enyl) carbamothioate.
What is the SMILES notation for O-(3,4,4-trifluorobut-3-enyl) carbamothioate?
The canonical SMILES for O-(3,4,4-trifluorobut-3-enyl) carbamothioate is NC(=S)OCCC(F)=C(F)F.
What is the InChIKey of O-(3,4,4-trifluorobut-3-enyl) carbamothioate?
The InChIKey is VRKJQHCAILQALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NOS/c6-3(4(7)8)1-2-10-5(9)11/h1-2H2,(H2,9,11).
What are the key properties of O-(3,4,4-trifluorobut-3-enyl) carbamothioate?
O-(3,4,4-trifluorobut-3-enyl) carbamothioate has a molecular weight of 185.17 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3,4,4-trifluorobut-3-enyl) carbamothioate is sourced from PubChem (CID 87731803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).