2-(4-formylphenyl)sulfanylpropanoic acid

C10H10O3S — CID 112704101

IUPAC2-(4-formylphenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C10H10O3S/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13)
InChIKeyZXSMMJLQIHEAIR-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.06
Rot. Bonds4

About 2-(4-formylphenyl)sulfanylpropanoic acid

2-(4-formylphenyl)sulfanylpropanoic acid (PubChem CID 112704101) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-(4-formylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-formylphenyl)sulfanylpropanoic acid
PubChem CID112704101
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Name2-(4-formylphenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C10H10O3S/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13)
InChIKeyZXSMMJLQIHEAIR-UHFFFAOYSA-N
XLogP2.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
2-(6-methylnaphthalen-2-yl)sulfanylpropanoic acid
CID 116852471
2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
CID 82045199
benzyl carbamate;2-phenylsulfanylpropanoic acid
CID 18690490
S-(4-formylphenyl) 2,3-dimethylbutanethioate;toluene
CID 144561438
CID 141437323
CID 141437323
4-(3-oxobutan-2-ylsulfanyl)benzoic acid
CID 82365754
2-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenyl]sulfanylpropanoic acid
CID 142239085

Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-formylphenyl)sulfanylpropanoic acid (CID 112704101) is 2-(4-formylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-formylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-formylphenyl)sulfanylpropanoic acid is CC(Sc1ccc(C=O)cc1)C(=O)O.
What is the InChIKey of 2-(4-formylphenyl)sulfanylpropanoic acid?
The InChIKey is ZXSMMJLQIHEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13).
What are the key properties of 2-(4-formylphenyl)sulfanylpropanoic acid?
2-(4-formylphenyl)sulfanylpropanoic acid has a molecular weight of 210.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 112704101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).