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

C14H18O3S — CID 170480387

IUPACS-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
SMILESCOc1ccc(C=CCCSC(C)=O)cc1OC
InChIInChI=1S/C14H18O3S/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3
InChIKeyMWRDEXVECRLVFO-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.39
Rot. Bonds6

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

S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate (PubChem CID 170480387) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
PubChem CID170480387
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC NameS-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
SMILESCOc1ccc(C=CCCSC(C)=O)cc1OC
InChIInChI=1S/C14H18O3S/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3
InChIKeyMWRDEXVECRLVFO-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216
S-[4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481019
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
(E)-6-(3,4-dimethoxyphenyl)-2-methylhex-5-en-2-ol
CID 98016041

Frequently Asked Questions

What is the IUPAC name of S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate (CID 170480387) is S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate is COc1ccc(C=CCCSC(C)=O)cc1OC.
What is the InChIKey of S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate?
The InChIKey is MWRDEXVECRLVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3.
What are the key properties of S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate?
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate has a molecular weight of 266.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).