2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid

C6H10O4S — CID 23336222

IUPAC2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid
SMILESCC(=O)SCC(CO)C(=O)O
InChIInChI=1S/C6H10O4S/c1-4(8)11-3-5(2-7)6(9)10/h5,7H,2-3H2,1H3,(H,9,10)
InChIKeyVUEFMWQOCIFIDR-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.04
Rot. Bonds4

About 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid

2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid (PubChem CID 23336222) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid
PubChem CID23336222
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid
SMILESCC(=O)SCC(CO)C(=O)O
InChIInChI=1S/C6H10O4S/c1-4(8)11-3-5(2-7)6(9)10/h5,7H,2-3H2,1H3,(H,9,10)
InChIKeyVUEFMWQOCIFIDR-UHFFFAOYSA-N
XLogP-0.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid?
The IUPAC name of 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid (CID 23336222) is 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid is CC(=O)SCC(CO)C(=O)O.
What is the InChIKey of 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid?
The InChIKey is VUEFMWQOCIFIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-4(8)11-3-5(2-7)6(9)10/h5,7H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid?
2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid has a molecular weight of 178.21 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetylsulfanylmethyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 23336222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).