(2S)-3-acetylsulfanyl-2-methylpropanoic acid

C6H10O3S — CID 2724506

IUPAC(2S)-3-acetylsulfanyl-2-methylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O
InChIInChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
InChIKeyVFVHNRJEYQGRGE-SCSAIBSYSA-N
MW162.21 g/mol
LogP0.99
Rot. Bonds3

About (2S)-3-acetylsulfanyl-2-methylpropanoic acid

(2S)-3-acetylsulfanyl-2-methylpropanoic acid (PubChem CID 2724506) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is (2S)-3-acetylsulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-acetylsulfanyl-2-methylpropanoic acid
PubChem CID2724506
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name(2S)-3-acetylsulfanyl-2-methylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O
InChIInChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
InChIKeyVFVHNRJEYQGRGE-SCSAIBSYSA-N
XLogP0.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetylsulfanyl-2-methylpropanoic acid?
The IUPAC name of (2S)-3-acetylsulfanyl-2-methylpropanoic acid (CID 2724506) is (2S)-3-acetylsulfanyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-acetylsulfanyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-acetylsulfanyl-2-methylpropanoic acid is CC(=O)SC[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-3-acetylsulfanyl-2-methylpropanoic acid?
The InChIKey is VFVHNRJEYQGRGE-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-4(6(8)9)3-10-5(2)7/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1.
What are the key properties of (2S)-3-acetylsulfanyl-2-methylpropanoic acid?
(2S)-3-acetylsulfanyl-2-methylpropanoic acid has a molecular weight of 162.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetylsulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 2724506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).