4,4-difluoro-3-methylbut-3-ene-1-thiol

C5H8F2S — CID 23193575

IUPAC4,4-difluoro-3-methylbut-3-ene-1-thiol
SMILESCC(CCS)=C(F)F
InChIInChI=1S/C5H8F2S/c1-4(2-3-8)5(6)7/h8H,2-3H2,1H3
InChIKeySTFCYDGSKUIZGK-UHFFFAOYSA-N
MW138.18 g/mol
LogP2.48
Rot. Bonds2

About 4,4-difluoro-3-methylbut-3-ene-1-thiol

4,4-difluoro-3-methylbut-3-ene-1-thiol (PubChem CID 23193575) has the molecular formula C5H8F2S and a molecular weight of 138.18 g/mol. Its IUPAC name is 4,4-difluoro-3-methylbut-3-ene-1-thiol.

Molecular Properties

Compound Name4,4-difluoro-3-methylbut-3-ene-1-thiol
PubChem CID23193575
Molecular FormulaC5H8F2S
Molecular Weight138.18 g/mol
Exact Mass138.03
IUPAC Name4,4-difluoro-3-methylbut-3-ene-1-thiol
SMILESCC(CCS)=C(F)F
InChIInChI=1S/C5H8F2S/c1-4(2-3-8)5(6)7/h8H,2-3H2,1H3
InChIKeySTFCYDGSKUIZGK-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.18
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6-Difluoro-5-methyl-5-hexene-1-thiol
CID 23020242
3,3-Difluoro-2-methylprop-2-ene-1-thiol
CID 58962878
2,2-Difluoro-3-methylbut-3-ene-1-thiol
CID 87059492
3,3-Difluoro-4-methylpent-4-ene-2-thiol
CID 91356108
4,4,4-Trifluoro-2-methyl-3-(methyldisulfanyl)but-1-ene
CID 166842388
Ethane;3,4,4-trifluorobut-3-ene-1-thiol
CID 145203961

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-methylbut-3-ene-1-thiol?
The IUPAC name of 4,4-difluoro-3-methylbut-3-ene-1-thiol (CID 23193575) is 4,4-difluoro-3-methylbut-3-ene-1-thiol.
What is the SMILES notation for 4,4-difluoro-3-methylbut-3-ene-1-thiol?
The canonical SMILES for 4,4-difluoro-3-methylbut-3-ene-1-thiol is CC(CCS)=C(F)F.
What is the InChIKey of 4,4-difluoro-3-methylbut-3-ene-1-thiol?
The InChIKey is STFCYDGSKUIZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2S/c1-4(2-3-8)5(6)7/h8H,2-3H2,1H3.
What are the key properties of 4,4-difluoro-3-methylbut-3-ene-1-thiol?
4,4-difluoro-3-methylbut-3-ene-1-thiol has a molecular weight of 138.18 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-methylbut-3-ene-1-thiol is sourced from PubChem (CID 23193575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).