S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate

C14H16F2OS — CID 11651932

IUPACS-(6,6-difluorohex-5-enyl) 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SCCCCC=C(F)F
InChIInChI=1S/C14H16F2OS/c15-13(16)9-5-2-6-10-18-14(17)11-12-7-3-1-4-8-12/h1,3-4,7-9H,2,5-6,10-11H2
InChIKeyXQZHDXAQWDJZCH-UHFFFAOYSA-N
MW270.34 g/mol
LogP4.44
Rot. Bonds7

About S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate

S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate (PubChem CID 11651932) has the molecular formula C14H16F2OS and a molecular weight of 270.34 g/mol. Its IUPAC name is S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate.

Molecular Properties

Compound NameS-(6,6-difluorohex-5-enyl) 2-phenylethanethioate
PubChem CID11651932
Molecular FormulaC14H16F2OS
Molecular Weight270.34 g/mol
Exact Mass270.09
IUPAC NameS-(6,6-difluorohex-5-enyl) 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SCCCCC=C(F)F
InChIInChI=1S/C14H16F2OS/c15-13(16)9-5-2-6-10-18-14(17)11-12-7-3-1-4-8-12/h1,3-4,7-9H,2,5-6,10-11H2
InChIKeyXQZHDXAQWDJZCH-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-difluoropent-4-enylbenzene
CID 15268524
S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate
CID 139896881
S-(3-phenylpropyl) ethanethioate
CID 11008825
methyl (E)-2-benzyloct-2-enoate
CID 11010254
S-dodecyl 3-phenylpropanethioate
CID 11493723
(E)-2-benzyloct-2-enal
CID 23267291
1,3-diphenyl(213C)propan-2-one
CID 100945080
N'-(2-phenylacetyl)-4-phenylsulfanylbutanehydrazide
CID 4787769
3-benzyl-2-fluoro-4-phenylbut-2-enoic acid
CID 79729262
1,3,3-trifluoro-5-phenylpentane-2,4-dione
CID 88513079
dimethyl (E)-2-benzyloct-2-enedioate
CID 134955022
2-phenylacetic acid;silver
CID 50912513

Frequently Asked Questions

What is the IUPAC name of S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate?
The IUPAC name of S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate (CID 11651932) is S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate.
What is the SMILES notation for S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate?
The canonical SMILES for S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate is O=C(Cc1ccccc1)SCCCCC=C(F)F.
What is the InChIKey of S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate?
The InChIKey is XQZHDXAQWDJZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2OS/c15-13(16)9-5-2-6-10-18-14(17)11-12-7-3-1-4-8-12/h1,3-4,7-9H,2,5-6,10-11H2.
What are the key properties of S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate?
S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate has a molecular weight of 270.34 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6,6-difluorohex-5-enyl) 2-phenylethanethioate is sourced from PubChem (CID 11651932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).