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

C13H16O2S — CID 170479712

IUPACS-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
SMILESCOc1ccccc1C=CCCSC(C)=O
InChIInChI=1S/C13H16O2S/c1-11(14)16-10-6-5-8-12-7-3-4-9-13(12)15-2/h3-5,7-9H,6,10H2,1-2H3
InChIKeyKPCXAIRYEMBQRU-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.38
Rot. Bonds5

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

S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate (PubChem CID 170479712) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
PubChem CID170479712
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameS-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
SMILESCOc1ccccc1C=CCCSC(C)=O
InChIInChI=1S/C13H16O2S/c1-11(14)16-10-6-5-8-12-7-3-4-9-13(12)15-2/h3-5,7-9H,6,10H2,1-2H3
InChIKeyKPCXAIRYEMBQRU-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.38
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-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
CID 170480695
N-[4-(2-methoxyphenyl)but-3-enyl]acetamide
CID 170488272
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
(E)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 15330930
(Z)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 11789784
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969
1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 140987321
S-[4-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
CID 170480099
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
N-[3-(2-methoxyphenyl)prop-2-enyl]acetamide
CID 169465048
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate (CID 170479712) is S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate is COc1ccccc1C=CCCSC(C)=O.
What is the InChIKey of S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate?
The InChIKey is KPCXAIRYEMBQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-11(14)16-10-6-5-8-12-7-3-4-9-13(12)15-2/h3-5,7-9H,6,10H2,1-2H3.
What are the key properties of S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate?
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate has a molecular weight of 236.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).