anisole;2-sulfanylpropanoic acid

C10H14O3S — CID 88749796

IUPACanisole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.COc1ccccc1
InChIInChI=1S/C7H8O.C3H6O2S/c1-8-7-5-3-2-4-6-7;1-2(6)3(4)5/h2-6H,1H3;2,6H,1H3,(H,4,5)
InChIKeyYNSBJZKVLNRHPA-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.08
Rot. Bonds2

About anisole;2-sulfanylpropanoic acid

anisole;2-sulfanylpropanoic acid (PubChem CID 88749796) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is anisole;2-sulfanylpropanoic acid.

Molecular Properties

Compound Nameanisole;2-sulfanylpropanoic acid
PubChem CID88749796
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Nameanisole;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.COc1ccccc1
InChIInChI=1S/C7H8O.C3H6O2S/c1-8-7-5-3-2-4-6-7;1-2(6)3(4)5/h2-6H,1H3;2,6H,1H3,(H,4,5)
InChIKeyYNSBJZKVLNRHPA-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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anisole;hydrochloride
CID 158800007
anisole;trihydrofluoride
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anisole;ethyl 2-methylpropanoate
CID 177064087
anisole;butan-2-one
CID 67379528
anisole;1-phenoxyethanol
CID 143208941
anisole;2,2,2-trifluoroacetic acid
CID 66633105
anisole;2-fluoroacetic acid
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acetylene;anisole
CID 86033716
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Frequently Asked Questions

What is the IUPAC name of anisole;2-sulfanylpropanoic acid?
The IUPAC name of anisole;2-sulfanylpropanoic acid (CID 88749796) is anisole;2-sulfanylpropanoic acid.
What is the SMILES notation for anisole;2-sulfanylpropanoic acid?
The canonical SMILES for anisole;2-sulfanylpropanoic acid is CC(S)C(=O)O.COc1ccccc1.
What is the InChIKey of anisole;2-sulfanylpropanoic acid?
The InChIKey is YNSBJZKVLNRHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C3H6O2S/c1-8-7-5-3-2-4-6-7;1-2(6)3(4)5/h2-6H,1H3;2,6H,1H3,(H,4,5).
What are the key properties of anisole;2-sulfanylpropanoic acid?
anisole;2-sulfanylpropanoic acid has a molecular weight of 214.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;2-sulfanylpropanoic acid is sourced from PubChem (CID 88749796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).