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

C14H14OS — CID 170479638

IUPACS-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
SMILESC#Cc1cccc(C=CCCSC(C)=O)c1
InChIInChI=1S/C14H14OS/c1-3-13-8-6-9-14(11-13)7-4-5-10-16-12(2)15/h1,4,6-9,11H,5,10H2,2H3
InChIKeySKWVBSGXRRVGPS-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.35
Rot. Bonds4

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

S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate (PubChem CID 170479638) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
PubChem CID170479638
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC NameS-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
SMILESC#Cc1cccc(C=CCCSC(C)=O)c1
InChIInChI=1S/C14H14OS/c1-3-13-8-6-9-14(11-13)7-4-5-10-16-12(2)15/h1,4,6-9,11H,5,10H2,2H3
InChIKeySKWVBSGXRRVGPS-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate
CID 170480864
4-(3-ethynylphenyl)-N-methylbut-3-en-1-amine
CID 170495317
S-[4-(4-cyanophenyl)but-3-enyl] ethanethioate
CID 170479815
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481036
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677
3-(3-ethynylphenyl)-N-methylprop-2-en-1-amine
CID 169473160
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate (CID 170479638) is S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate is C#Cc1cccc(C=CCCSC(C)=O)c1.
What is the InChIKey of S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate?
The InChIKey is SKWVBSGXRRVGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c1-3-13-8-6-9-14(11-13)7-4-5-10-16-12(2)15/h1,4,6-9,11H,5,10H2,2H3.
What are the key properties of S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate?
S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate has a molecular weight of 230.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).