S-(3,3-difluoropropyl) prop-2-enethioate

C6H8F2OS — CID 89332464

IUPACS-(3,3-difluoropropyl) prop-2-enethioate
SMILESC=CC(=O)SCCC(F)F
InChIInChI=1S/C6H8F2OS/c1-2-6(9)10-4-3-5(7)8/h2,5H,1,3-4H2
InChIKeyMCCSNESRPDANTA-UHFFFAOYSA-N
MW166.19 g/mol
LogP2.09
Rot. Bonds4

About S-(3,3-difluoropropyl) prop-2-enethioate

S-(3,3-difluoropropyl) prop-2-enethioate (PubChem CID 89332464) has the molecular formula C6H8F2OS and a molecular weight of 166.19 g/mol. Its IUPAC name is S-(3,3-difluoropropyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(3,3-difluoropropyl) prop-2-enethioate
PubChem CID89332464
Molecular FormulaC6H8F2OS
Molecular Weight166.19 g/mol
Exact Mass166.03
IUPAC NameS-(3,3-difluoropropyl) prop-2-enethioate
SMILESC=CC(=O)SCCC(F)F
InChIInChI=1S/C6H8F2OS/c1-2-6(9)10-4-3-5(7)8/h2,5H,1,3-4H2
InChIKeyMCCSNESRPDANTA-UHFFFAOYSA-N
XLogP2.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-prop-2-enoylsulfanylbutyl) prop-2-enethioate
CID 139710408
S-hexyl prop-2-enethioate
CID 57039086
S-[2-[2-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanoylsulfanyl]ethylsulfanyl]ethyl] 3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)ethylsulfanyl]propanethioate
CID 170271417
S-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) prop-2-enethioate
CID 20727664
S-[3-[3-[2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enoylsulfanyl]propylsulfanyl]propyl] 2-(2-prop-2-enoylsulfanylethylsulfanyl)prop-2-enethioate
CID 87738038
2-amino-3-prop-2-enoylsulfanylpropanoic acid
CID 135281345
S-pentan-2-yl prop-2-enethioate
CID 155664170
S-[[4-(prop-2-enoylsulfanylmethyl)phenyl]methyl] prop-2-enethioate
CID 156579788
N-(5,5-difluoropentyl)-N-propylprop-2-enamide
CID 89357676
N-butyl-N-(5,5-difluoropentyl)prop-2-enamide
CID 89352114
azanium prop-2-enoylsulfanylmethanesulfonate
CID 141499445
S-[2-[phenyl(2-prop-2-enoylsulfanylethylsulfanyl)phosphoryl]sulfanylethyl] prop-2-enethioate
CID 118243761

Frequently Asked Questions

What is the IUPAC name of S-(3,3-difluoropropyl) prop-2-enethioate?
The IUPAC name of S-(3,3-difluoropropyl) prop-2-enethioate (CID 89332464) is S-(3,3-difluoropropyl) prop-2-enethioate.
What is the SMILES notation for S-(3,3-difluoropropyl) prop-2-enethioate?
The canonical SMILES for S-(3,3-difluoropropyl) prop-2-enethioate is C=CC(=O)SCCC(F)F.
What is the InChIKey of S-(3,3-difluoropropyl) prop-2-enethioate?
The InChIKey is MCCSNESRPDANTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2OS/c1-2-6(9)10-4-3-5(7)8/h2,5H,1,3-4H2.
What are the key properties of S-(3,3-difluoropropyl) prop-2-enethioate?
S-(3,3-difluoropropyl) prop-2-enethioate has a molecular weight of 166.19 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3,3-difluoropropyl) prop-2-enethioate is sourced from PubChem (CID 89332464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).