(2S)-2,3-bis(acetylsulfanyl)propanoic acid

C7H10O4S2 — CID 57122350

IUPAC(2S)-2,3-bis(acetylsulfanyl)propanoic acid
SMILESCC(=O)SC[C@@H](SC(C)=O)C(=O)O
InChIInChI=1S/C7H10O4S2/c1-4(8)12-3-6(7(10)11)13-5(2)9/h6H,3H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyWPGHGVUNSYBGAV-ZCFIWIBFSA-N
MW222.29 g/mol
LogP1.00
Rot. Bonds4

About (2S)-2,3-bis(acetylsulfanyl)propanoic acid

(2S)-2,3-bis(acetylsulfanyl)propanoic acid (PubChem CID 57122350) has the molecular formula C7H10O4S2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2S)-2,3-bis(acetylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2,3-bis(acetylsulfanyl)propanoic acid
PubChem CID57122350
Molecular FormulaC7H10O4S2
Molecular Weight222.29 g/mol
Exact Mass222.00
IUPAC Name(2S)-2,3-bis(acetylsulfanyl)propanoic acid
SMILESCC(=O)SC[C@@H](SC(C)=O)C(=O)O
InChIInChI=1S/C7H10O4S2/c1-4(8)12-3-6(7(10)11)13-5(2)9/h6H,3H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyWPGHGVUNSYBGAV-ZCFIWIBFSA-N
XLogP1.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetylsulfanyl-3-aminopropanoic acid
CID 174787326
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
CID 88629355
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
CID 154497388
(2S)-1-[2,3-bis(acetylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 22805631
2-acetylsulfanyl-5-methoxy-5-oxopentanoic acid
CID 21262259
2-(acetylsulfanylmethyl)-4-methylpentanoic acid
CID 13017557
2-(acetylsulfanylmethyl)-3-ethylpentanoic acid
CID 139677505
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis(acetylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2,3-bis(acetylsulfanyl)propanoic acid (CID 57122350) is (2S)-2,3-bis(acetylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2,3-bis(acetylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2,3-bis(acetylsulfanyl)propanoic acid is CC(=O)SC[C@@H](SC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2,3-bis(acetylsulfanyl)propanoic acid?
The InChIKey is WPGHGVUNSYBGAV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H10O4S2/c1-4(8)12-3-6(7(10)11)13-5(2)9/h6H,3H2,1-2H3,(H,10,11)/t6-/m1/s1.
What are the key properties of (2S)-2,3-bis(acetylsulfanyl)propanoic acid?
(2S)-2,3-bis(acetylsulfanyl)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis(acetylsulfanyl)propanoic acid is sourced from PubChem (CID 57122350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).