S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate

C12H12F2OS — CID 170479664

IUPACS-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(F)c1F
InChIInChI=1S/C12H12F2OS/c1-9(15)16-8-3-2-5-10-6-4-7-11(13)12(10)14/h2,4-7H,3,8H2,1H3
InChIKeyXOBPVLHKALAITD-UHFFFAOYSA-N
MW242.29 g/mol
LogP3.65
Rot. Bonds4

About S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate

S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate (PubChem CID 170479664) has the molecular formula C12H12F2OS and a molecular weight of 242.29 g/mol. Its IUPAC name is S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
PubChem CID170479664
Molecular FormulaC12H12F2OS
Molecular Weight242.29 g/mol
Exact Mass242.06
IUPAC NameS-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(F)c1F
InChIInChI=1S/C12H12F2OS/c1-9(15)16-8-3-2-5-10-6-4-7-11(13)12(10)14/h2,4-7H,3,8H2,1H3
InChIKeyXOBPVLHKALAITD-UHFFFAOYSA-N
XLogP3.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 53.65
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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Frequently Asked Questions

What is the IUPAC name of S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate (CID 170479664) is S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cccc(F)c1F.
What is the InChIKey of S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate?
The InChIKey is XOBPVLHKALAITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2OS/c1-9(15)16-8-3-2-5-10-6-4-7-11(13)12(10)14/h2,4-7H,3,8H2,1H3.
What are the key properties of S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate?
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate has a molecular weight of 242.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).