S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate

C13H13NOS — CID 170479815

IUPACS-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13NOS/c1-11(15)16-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8H,3,9H2,1H3
InChIKeyNYXNPCRZFXNBMP-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.24
Rot. Bonds4

About S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate

S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate (PubChem CID 170479815) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
PubChem CID170479815
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC NameS-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13NOS/c1-11(15)16-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8H,3,9H2,1H3
InChIKeyNYXNPCRZFXNBMP-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169456909
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
2-[4-(4-acetylsulfanylbut-1-enyl)phenoxy]acetic acid
CID 170480704
S-[4-(4-butylphenyl)but-3-enyl] ethanethioate
CID 170480340
4-[(E)-pent-1-enyl]benzonitrile
CID 15363946
tert-butyl 4-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481035
S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
CID 170479638
S-[4-(4-piperidin-4-ylphenyl)but-3-enyl] ethanethioate
CID 170480914
S-[4-(4-piperazin-1-ylphenyl)but-3-enyl] ethanethioate
CID 170480906

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate (CID 170479815) is S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C#N)cc1.
What is the InChIKey of S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate?
The InChIKey is NYXNPCRZFXNBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-11(15)16-9-3-2-4-12-5-7-13(10-14)8-6-12/h2,4-8H,3,9H2,1H3.
What are the key properties of S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate?
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate has a molecular weight of 231.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).