3-(2-oxopropylsulfanyl)propanoic acid

C6H10O3S — CID 12024482

IUPAC3-(2-oxopropylsulfanyl)propanoic acid
SMILESCC(=O)CSCCC(=O)O
InChIInChI=1S/C6H10O3S/c1-5(7)4-10-3-2-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyRQIBFQVTLNUIQO-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.78
Rot. Bonds5

About 3-(2-oxopropylsulfanyl)propanoic acid

3-(2-oxopropylsulfanyl)propanoic acid (PubChem CID 12024482) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-(2-oxopropylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxopropylsulfanyl)propanoic acid
PubChem CID12024482
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name3-(2-oxopropylsulfanyl)propanoic acid
SMILESCC(=O)CSCCC(=O)O
InChIInChI=1S/C6H10O3S/c1-5(7)4-10-3-2-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyRQIBFQVTLNUIQO-UHFFFAOYSA-N
XLogP0.78
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyl-2-oxobutyl)sulfanylpropanoic acid
CID 89326482
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
1-(2-fluoroethylsulfanyl)propan-2-one
CID 84648281
CID 59411887
CID 59411887
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
1-(2-hydrazinylethylsulfanyl)propan-2-one
CID 162764545
3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-oxopropylsulfanyl)propanoic acid (CID 12024482) is 3-(2-oxopropylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-oxopropylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-oxopropylsulfanyl)propanoic acid is CC(=O)CSCCC(=O)O.
What is the InChIKey of 3-(2-oxopropylsulfanyl)propanoic acid?
The InChIKey is RQIBFQVTLNUIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-5(7)4-10-3-2-6(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 3-(2-oxopropylsulfanyl)propanoic acid?
3-(2-oxopropylsulfanyl)propanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropylsulfanyl)propanoic acid is sourced from PubChem (CID 12024482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).