2,2-difluorobut-3-ene-1-thiol

C4H6F2S — CID 139539647

IUPAC2,2-difluorobut-3-ene-1-thiol
SMILESC=CC(F)(F)CS
InChIInChI=1S/C4H6F2S/c1-2-4(5,6)3-7/h2,7H,1,3H2
InChIKeyNZLPVYVYGCDCMM-UHFFFAOYSA-N
MW124.16 g/mol
LogP1.74
Rot. Bonds2

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

2,2-difluorobut-3-ene-1-thiol (PubChem CID 139539647) has the molecular formula C4H6F2S and a molecular weight of 124.16 g/mol. Its IUPAC name is 2,2-difluorobut-3-ene-1-thiol.

Molecular Properties

Compound Name2,2-difluorobut-3-ene-1-thiol
PubChem CID139539647
Molecular FormulaC4H6F2S
Molecular Weight124.16 g/mol
Exact Mass124.02
IUPAC Name2,2-difluorobut-3-ene-1-thiol
SMILESC=CC(F)(F)CS
InChIInChI=1S/C4H6F2S/c1-2-4(5,6)3-7/h2,7H,1,3H2
InChIKeyNZLPVYVYGCDCMM-UHFFFAOYSA-N
XLogP1.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobut-3-ene-1-thiol?
The IUPAC name of 2,2-difluorobut-3-ene-1-thiol (CID 139539647) is 2,2-difluorobut-3-ene-1-thiol.
What is the SMILES notation for 2,2-difluorobut-3-ene-1-thiol?
The canonical SMILES for 2,2-difluorobut-3-ene-1-thiol is C=CC(F)(F)CS.
What is the InChIKey of 2,2-difluorobut-3-ene-1-thiol?
The InChIKey is NZLPVYVYGCDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2S/c1-2-4(5,6)3-7/h2,7H,1,3H2.
What are the key properties of 2,2-difluorobut-3-ene-1-thiol?
2,2-difluorobut-3-ene-1-thiol has a molecular weight of 124.16 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobut-3-ene-1-thiol is sourced from PubChem (CID 139539647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).