2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid

C13H14O4S — CID 169457797

IUPAC2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C=CCSC(C)=O)c1C(=O)O
InChIInChI=1S/C13H14O4S/c1-9(14)18-8-4-6-10-5-3-7-11(17-2)12(10)13(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyVXIUKRVQETXKKC-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.69
Rot. Bonds5

About 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid

2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid (PubChem CID 169457797) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
PubChem CID169457797
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Name2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
SMILESCOc1cccc(C=CCSC(C)=O)c1C(=O)O
InChIInChI=1S/C13H14O4S/c1-9(14)18-8-4-6-10-5-3-7-11(17-2)12(10)13(15)16/h3-7H,8H2,1-2H3,(H,15,16)
InChIKeyVXIUKRVQETXKKC-UHFFFAOYSA-N
XLogP2.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxyprop-1-enyl)-6-methoxybenzoic acid
CID 169453821
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
CID 170477137
S-[3-(2-chloro-6-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458402
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
CID 169457765
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
CID 169457760
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457896
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
2-(3-ethoxy-3-oxoprop-1-enyl)-6-methoxybenzoic acid
CID 169480788
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid?
The IUPAC name of 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid (CID 169457797) is 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid.
What is the SMILES notation for 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid?
The canonical SMILES for 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid is COc1cccc(C=CCSC(C)=O)c1C(=O)O.
What is the InChIKey of 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid?
The InChIKey is VXIUKRVQETXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-9(14)18-8-4-6-10-5-3-7-11(17-2)12(10)13(15)16/h3-7H,8H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid?
2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid is sourced from PubChem (CID 169457797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).