3-(2-phenylsulfanylethoxy)prop-2-enoic acid

C11H12O3S — CID 54131927

IUPAC3-(2-phenylsulfanylethoxy)prop-2-enoic acid
SMILESO=C(O)C=COCCSc1ccccc1
InChIInChI=1S/C11H12O3S/c12-11(13)6-7-14-8-9-15-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,12,13)
InChIKeyNUYURZGOKNKRTB-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.39
Rot. Bonds6

About 3-(2-phenylsulfanylethoxy)prop-2-enoic acid

3-(2-phenylsulfanylethoxy)prop-2-enoic acid (PubChem CID 54131927) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(2-phenylsulfanylethoxy)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-phenylsulfanylethoxy)prop-2-enoic acid
PubChem CID54131927
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name3-(2-phenylsulfanylethoxy)prop-2-enoic acid
SMILESO=C(O)C=COCCSc1ccccc1
InChIInChI=1S/C11H12O3S/c12-11(13)6-7-14-8-9-15-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,12,13)
InChIKeyNUYURZGOKNKRTB-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
(E)-6-phenylsulfanylhex-3-en-2-one
CID 71110058
2-(4-benzoylphenyl)sulfanylethyl formate
CID 89028971
methyl (E)-5-phenylsulfanylpent-2-enoate
CID 15864765
2-phenylsulfanylethanol;prop-2-enoic acid
CID 175060305
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
[(E)-5-methoxy-3-methylidenepent-4-enyl]sulfanylbenzene
CID 13215981
tris(2-phenylsulfanylethyl) phosphite
CID 154086310
2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
CID 71359429
but-2-enedioic acid;N-methyl-N-(2-phenylethyl)-3-phenylsulfanylpropan-1-amine
CID 70089949
2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331
2-phenylsulfanylethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 162509142

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylsulfanylethoxy)prop-2-enoic acid?
The IUPAC name of 3-(2-phenylsulfanylethoxy)prop-2-enoic acid (CID 54131927) is 3-(2-phenylsulfanylethoxy)prop-2-enoic acid.
What is the SMILES notation for 3-(2-phenylsulfanylethoxy)prop-2-enoic acid?
The canonical SMILES for 3-(2-phenylsulfanylethoxy)prop-2-enoic acid is O=C(O)C=COCCSc1ccccc1.
What is the InChIKey of 3-(2-phenylsulfanylethoxy)prop-2-enoic acid?
The InChIKey is NUYURZGOKNKRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-11(13)6-7-14-8-9-15-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,12,13).
What are the key properties of 3-(2-phenylsulfanylethoxy)prop-2-enoic acid?
3-(2-phenylsulfanylethoxy)prop-2-enoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylsulfanylethoxy)prop-2-enoic acid is sourced from PubChem (CID 54131927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).