3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid

C13H13ClO4S — CID 155716463

IUPAC3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCSc1cccc(Cl)c1
InChIInChI=1S/C13H13ClO4S/c1-9(7-12(15)16)13(17)18-5-6-19-11-4-2-3-10(14)8-11/h2-4,8H,1,5-7H2,(H,15,16)
InChIKeyCQBQXFOOZGFHND-UHFFFAOYSA-N
MW300.76 g/mol
LogP3.01
Rot. Bonds7

About 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid

3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid (PubChem CID 155716463) has the molecular formula C13H13ClO4S and a molecular weight of 300.76 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid
PubChem CID155716463
Molecular FormulaC13H13ClO4S
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCSc1cccc(Cl)c1
InChIInChI=1S/C13H13ClO4S/c1-9(7-12(15)16)13(17)18-5-6-19-11-4-2-3-10(14)8-11/h2-4,8H,1,5-7H2,(H,15,16)
InChIKeyCQBQXFOOZGFHND-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-(3-chlorophenyl)sulfanylbutanoate
CID 63034938
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
ethyl 4-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62645802
2-amino-3-(3-chlorophenyl)sulfanyl-2-methylpropanoic acid
CID 62647550
ethyl 2-amino-4-(3-chlorophenyl)sulfanyl-2-methylbutanoate
CID 62647395
ethyl 4-(3-chlorophenyl)sulfanylbutanoate
CID 117058890
3-(3-phenylpropoxycarbonyl)but-3-enoic acid
CID 156869818
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
N-[2-(3-chlorophenyl)sulfanylethyl]formamide
CID 91574653
4-(3-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)butanoic acid
CID 62647548

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid?
The IUPAC name of 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid (CID 155716463) is 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid.
What is the SMILES notation for 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid?
The canonical SMILES for 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid is C=C(CC(=O)O)C(=O)OCCSc1cccc(Cl)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid?
The InChIKey is CQBQXFOOZGFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4S/c1-9(7-12(15)16)13(17)18-5-6-19-11-4-2-3-10(14)8-11/h2-4,8H,1,5-7H2,(H,15,16).
What are the key properties of 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid?
3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid has a molecular weight of 300.76 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)sulfanylethoxycarbonyl]but-3-enoic acid is sourced from PubChem (CID 155716463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).