S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate

C15H18O3S — CID 170480650

IUPACS-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
SMILESCOc1ccc(C(C)=O)cc1C=CCCSC(C)=O
InChIInChI=1S/C15H18O3S/c1-11(16)13-7-8-15(18-3)14(10-13)6-4-5-9-19-12(2)17/h4,6-8,10H,5,9H2,1-3H3
InChIKeyKGINITRBBQYHSZ-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.58
Rot. Bonds6

About S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate

S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate (PubChem CID 170480650) has the molecular formula C15H18O3S and a molecular weight of 278.37 g/mol. Its IUPAC name is S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
PubChem CID170480650
Molecular FormulaC15H18O3S
Molecular Weight278.37 g/mol
Exact Mass278.10
IUPAC NameS-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
SMILESCOc1ccc(C(C)=O)cc1C=CCCSC(C)=O
InChIInChI=1S/C15H18O3S/c1-11(16)13-7-8-15(18-3)14(10-13)6-4-5-9-19-12(2)17/h4,6-8,10H,5,9H2,1-3H3
InChIKeyKGINITRBBQYHSZ-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.58
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

1-[3-(4-aminobut-1-enyl)-4-methoxyphenyl]ethanone
CID 170487445
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
methyl 3-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoate
CID 170480639
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397
3-(3-hydroxyprop-1-enyl)-4-methoxybenzoic acid
CID 169453813
4-methoxy-3-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478902
S-[4-[5-amino-2-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481018
methyl 3-(4-bromobut-1-enyl)-4-methoxybenzoate
CID 170498290
S-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[3-(5-acetyl-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169457521
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate (CID 170480650) is S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate is COc1ccc(C(C)=O)cc1C=CCCSC(C)=O.
What is the InChIKey of S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate?
The InChIKey is KGINITRBBQYHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3S/c1-11(16)13-7-8-15(18-3)14(10-13)6-4-5-9-19-12(2)17/h4,6-8,10H,5,9H2,1-3H3.
What are the key properties of S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate?
S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate has a molecular weight of 278.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).