(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid

C6H10O3S2 — CID 154497388

IUPAC(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](CS)C(=O)O
InChIInChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)/t5-/m1/s1
InChIKeyPXKKBEIPDBKGPW-RXMQYKEDSA-N
MW194.28 g/mol
LogP0.90
Rot. Bonds4

About (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid

(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid (PubChem CID 154497388) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
PubChem CID154497388
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC Name(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](CS)C(=O)O
InChIInChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)/t5-/m1/s1
InChIKeyPXKKBEIPDBKGPW-RXMQYKEDSA-N
XLogP0.90
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
2-(acetylsulfanylmethyl)-4-methylpentanoic acid
CID 13017557
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
(2S)-2,3-bis(acetylsulfanyl)propanoic acid
CID 57122350
(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 129363581
(2R)-2-(acetamidomethyl)-3-sulfanylpropanoic acid
CID 175370345
2-(acetylsulfanylmethyl)-3-(2-fluorophenyl)propanoic acid
CID 19604203
2-(acetylsulfanylmethyl)-3-ethylpentanoic acid
CID 139677505
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
(2S)-8-acetylsulfanyl-7-(acetylsulfanylmethyl)-2-amino-4-methyl-6-oxooctanoic acid
CID 88779905

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid (CID 154497388) is (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid is CC(=O)SC[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid?
The InChIKey is PXKKBEIPDBKGPW-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)/t5-/m1/s1.
What are the key properties of (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid?
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid has a molecular weight of 194.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 154497388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).