3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride

C8H13ClO4S2 — CID 88629355

IUPAC3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
SMILESCC(=O)SCC(CSC(C)=O)C(=O)O.Cl
InChIInChI=1S/C8H12O4S2.ClH/c1-5(9)13-3-7(8(11)12)4-14-6(2)10;/h7H,3-4H2,1-2H3,(H,11,12);1H
InChIKeyJRYLFYLZTLRJTO-UHFFFAOYSA-N
MW272.77 g/mol
LogP1.67
Rot. Bonds5

About 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride

3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride (PubChem CID 88629355) has the molecular formula C8H13ClO4S2 and a molecular weight of 272.77 g/mol. Its IUPAC name is 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
PubChem CID88629355
Molecular FormulaC8H13ClO4S2
Molecular Weight272.77 g/mol
Exact Mass271.99
IUPAC Name3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride
SMILESCC(=O)SCC(CSC(C)=O)C(=O)O.Cl
InChIInChI=1S/C8H12O4S2.ClH/c1-5(9)13-3-7(8(11)12)4-14-6(2)10;/h7H,3-4H2,1-2H3,(H,11,12);1H
InChIKeyJRYLFYLZTLRJTO-UHFFFAOYSA-N
XLogP1.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 51.67
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

(2R)-2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid
CID 154497388
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
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
S-(2-carbonochloridoyl-4-methylpentyl) ethanethioate
CID 12769074

Frequently Asked Questions

What is the IUPAC name of 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride?
The IUPAC name of 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride (CID 88629355) is 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride?
The canonical SMILES for 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride is CC(=O)SCC(CSC(C)=O)C(=O)O.Cl.
What is the InChIKey of 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride?
The InChIKey is JRYLFYLZTLRJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S2.ClH/c1-5(9)13-3-7(8(11)12)4-14-6(2)10;/h7H,3-4H2,1-2H3,(H,11,12);1H.
What are the key properties of 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride?
3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride has a molecular weight of 272.77 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoic acid;hydrochloride is sourced from PubChem (CID 88629355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).