S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate

C13H12ClF3OS — CID 170481235

IUPACS-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3OS/c1-9(18)19-7-3-2-4-10-5-6-11(8-12(10)14)13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyKAXBGDTUDBFBDW-UHFFFAOYSA-N
MW308.75 g/mol
LogP5.04
Rot. Bonds4

About S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate

S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (PubChem CID 170481235) has the molecular formula C13H12ClF3OS and a molecular weight of 308.75 g/mol. Its IUPAC name is S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
PubChem CID170481235
Molecular FormulaC13H12ClF3OS
Molecular Weight308.75 g/mol
Exact Mass308.02
IUPAC NameS-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3OS/c1-9(18)19-7-3-2-4-10-5-6-11(8-12(10)14)13(15,16)17/h2,4-6,8H,3,7H2,1H3
InChIKeyKAXBGDTUDBFBDW-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.75
LogP ≤ 55.04
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

S-[4-[2-fluoro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480614
S-[4-[4-(trifluoromethyl)-2-pyridinyl]but-3-enyl] ethanethioate
CID 170480494
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enamide
CID 170799023
S-[4-[5-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480610
S-[4-[3-fluoro-5-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480620
4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enal
CID 170482954
S-[4-[5-(trifluoromethyl)-3-pyridinyl]but-3-enyl] ethanethioate
CID 170480491
1-(3-bromoprop-1-enyl)-2-chloro-4-(trifluoromethyl)benzene
CID 169476529
S-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate
CID 170480609
S-[3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enyl] ethanethioate
CID 169457833
S-[4-(4-acetyl-3-chlorophenyl)but-3-enyl] ethanethioate
CID 170480416
S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
CID 170481167

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The IUPAC name of S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate (CID 170481235) is S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
The InChIKey is KAXBGDTUDBFBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3OS/c1-9(18)19-7-3-2-4-10-5-6-11(8-12(10)14)13(15,16)17/h2,4-6,8H,3,7H2,1H3.
What are the key properties of S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate?
S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate has a molecular weight of 308.75 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-chloro-4-(trifluoromethyl)phenyl]but-3-enyl] ethanethioate is sourced from PubChem (CID 170481235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).