3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid

C11H10O4S — CID 139940830

IUPAC3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Oc1ccc(S)cc1
InChIInChI=1S/C11H10O4S/c1-7(6-10(12)13)11(14)15-8-2-4-9(16)5-3-8/h2-5,16H,1,6H2,(H,12,13)
InChIKeyRIZRQQCKAVSVPG-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.91
Rot. Bonds4

About 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid

3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid (PubChem CID 139940830) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid
PubChem CID139940830
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Name3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)Oc1ccc(S)cc1
InChIInChI=1S/C11H10O4S/c1-7(6-10(12)13)11(14)15-8-2-4-9(16)5-3-8/h2-5,16H,1,6H2,(H,12,13)
InChIKeyRIZRQQCKAVSVPG-UHFFFAOYSA-N
XLogP1.91
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-phenoxycarbonylbut-3-enoic acid
CID 23499954
3-methoxycarbonylbut-3-enoic acid
CID 4613903
2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol
CID 158650203
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-[1-(4-methylphenyl)-2-oxo-2-phenoxyethoxy]carbonylbut-3-enoic acid
CID 158672507
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259
bis(4-nonylphenyl) 2-methylidenebutanedioate
CID 70408162
[4-(4-methoxyphenyl)phenyl] 2-(iodomethyl)prop-2-enoate
CID 144714555
4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
phenyl 2-phenoxyprop-2-enoate
CID 141223374
3-oxo-3-phenoxypropanoic acid
CID 3015801

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid?
The IUPAC name of 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid (CID 139940830) is 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid.
What is the SMILES notation for 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid?
The canonical SMILES for 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)Oc1ccc(S)cc1.
What is the InChIKey of 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid?
The InChIKey is RIZRQQCKAVSVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-7(6-10(12)13)11(14)15-8-2-4-9(16)5-3-8/h2-5,16H,1,6H2,(H,12,13).
What are the key properties of 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid?
3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid has a molecular weight of 238.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylphenoxy)carbonylbut-3-enoic acid is sourced from PubChem (CID 139940830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).