S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate

C15H18F2OS — CID 11369625

IUPACS-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate
SMILESCCCCC(=C(F)F)c1ccccc1CSC(C)=O
InChIInChI=1S/C15H18F2OS/c1-3-4-8-14(15(16)17)13-9-6-5-7-12(13)10-19-11(2)18/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyNWXUOJVORYJGFB-UHFFFAOYSA-N
MW284.37 g/mol
LogP5.26
Rot. Bonds6

About S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate

S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate (PubChem CID 11369625) has the molecular formula C15H18F2OS and a molecular weight of 284.37 g/mol. Its IUPAC name is S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate
PubChem CID11369625
Molecular FormulaC15H18F2OS
Molecular Weight284.37 g/mol
Exact Mass284.10
IUPAC NameS-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate
SMILESCCCCC(=C(F)F)c1ccccc1CSC(C)=O
InChIInChI=1S/C15H18F2OS/c1-3-4-8-14(15(16)17)13-9-6-5-7-12(13)10-19-11(2)18/h5-7,9H,3-4,8,10H2,1-2H3
InChIKeyNWXUOJVORYJGFB-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.37
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-(1,1-difluorohex-1-en-2-yl)phenyl]imino-1-phenylethanone
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1-(2-ethylphenyl)pentan-1-one;pentane
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1,1-difluorohept-1-en-2-ylbenzene
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methyl 2-(2-oxohexyl)benzoate
CID 11128232
ethane;2-(methylsulfanylmethyl)benzoic acid
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S-benzyl ethanethioate;propanoic acid
CID 157378732
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CID 90311440

Frequently Asked Questions

What is the IUPAC name of S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate?
The IUPAC name of S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate (CID 11369625) is S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate is CCCCC(=C(F)F)c1ccccc1CSC(C)=O.
What is the InChIKey of S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate?
The InChIKey is NWXUOJVORYJGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2OS/c1-3-4-8-14(15(16)17)13-9-6-5-7-12(13)10-19-11(2)18/h5-7,9H,3-4,8,10H2,1-2H3.
What are the key properties of S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate?
S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate has a molecular weight of 284.37 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(1,1-difluorohex-1-en-2-yl)phenyl]methyl] ethanethioate is sourced from PubChem (CID 11369625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).