3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid

C7H12O3S — CID 57125447

IUPAC3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid
SMILES[2H]C(C)C(=O)SCC(C)C(=O)O
InChIInChI=1S/C7H12O3S/c1-3-6(8)11-4-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/i3D
InChIKeyVGHJJTZBHWUGMQ-WFVSFCRTSA-N
MW177.24 g/mol
LogP1.38
Rot. Bonds4

About 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid

3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid (PubChem CID 57125447) has the molecular formula C7H12O3S and a molecular weight of 177.24 g/mol. Its IUPAC name is 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid
PubChem CID57125447
Molecular FormulaC7H12O3S
Molecular Weight177.24 g/mol
Exact Mass177.06
IUPAC Name3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid
SMILES[2H]C(C)C(=O)SCC(C)C(=O)O
InChIInChI=1S/C7H12O3S/c1-3-6(8)11-4-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/i3D
InChIKeyVGHJJTZBHWUGMQ-WFVSFCRTSA-N
XLogP1.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylcarbamoylsulfanyl)-2-methylpropanoic acid
CID 71374402
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-(ethoxymethylsulfanyl)-2-methylpropanoic acid
CID 65364497
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
methane;(2S)-2-methylbutanoic acid
CID 159302978
ethane;2-methylbutanoic acid
CID 87621166
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
3-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpropanoic acid
CID 64914907
2-methyl-3-[1-(3-methylbutylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 64915106
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721

Frequently Asked Questions

What is the IUPAC name of 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid (CID 57125447) is 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid is [2H]C(C)C(=O)SCC(C)C(=O)O.
What is the InChIKey of 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid?
The InChIKey is VGHJJTZBHWUGMQ-WFVSFCRTSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-6(8)11-4-5(2)7(9)10/h5H,3-4H2,1-2H3,(H,9,10)/i3D.
What are the key properties of 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid?
3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid has a molecular weight of 177.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-deuteriopropanoylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 57125447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).