1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid

C16H18O3S — CID 170480895

IUPAC1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)SCCC=Cc1ccccc1C1(C(=O)O)CC1
InChIInChI=1S/C16H18O3S/c1-12(17)20-11-5-4-7-13-6-2-3-8-14(13)16(9-10-16)15(18)19/h2-4,6-8H,5,9-11H2,1H3,(H,18,19)
InChIKeyQIZLKTCLRLJITK-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.49
Rot. Bonds6

About 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid

1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 170480895) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID170480895
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(=O)SCCC=Cc1ccccc1C1(C(=O)O)CC1
InChIInChI=1S/C16H18O3S/c1-12(17)20-11-5-4-7-13-6-2-3-8-14(13)16(9-10-16)15(18)19/h2-4,6-8H,5,9-11H2,1H3,(H,18,19)
InChIKeyQIZLKTCLRLJITK-UHFFFAOYSA-N
XLogP3.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
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-(2-carbamothioylphenyl)but-3-enyl] ethanethioate
CID 170480099
3-(4-acetylsulfanylbut-1-enyl)-2-methoxybenzoic acid
CID 170480695
S-[4-(2,3-difluorophenyl)but-3-enyl] ethanethioate
CID 170479664
S-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)but-3-enyl] ethanethioate
CID 170480310
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
2-(4-acetylsulfanylbut-1-enyl)-4-fluorobenzoic acid
CID 170480370
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate
CID 170479709
S-[4-(5-acetyl-2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170480650
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
S-[4-[2-(hydroxymethyl)thiophen-3-yl]but-3-enyl] ethanethioate
CID 170479521

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid (CID 170480895) is 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid is CC(=O)SCCC=Cc1ccccc1C1(C(=O)O)CC1.
What is the InChIKey of 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QIZLKTCLRLJITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12(17)20-11-5-4-7-13-6-2-3-8-14(13)16(9-10-16)15(18)19/h2-4,6-8H,5,9-11H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylsulfanylbut-1-enyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 170480895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).