acetic acid;2-methyl-2-sulfanylpropanoic acid

C6H12O4S — CID 175079730

IUPACacetic acid;2-methyl-2-sulfanylpropanoic acid
SMILESCC(=O)O.CC(C)(S)C(=O)O
InChIInChI=1S/C4H8O2S.C2H4O2/c1-4(2,7)3(5)6;1-2(3)4/h7H,1-2H3,(H,5,6);1H3,(H,3,4)
InChIKeyYNYPHHZGDIKMMB-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.87
Rot. Bonds1

About acetic acid;2-methyl-2-sulfanylpropanoic acid

acetic acid;2-methyl-2-sulfanylpropanoic acid (PubChem CID 175079730) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is acetic acid;2-methyl-2-sulfanylpropanoic acid.

Molecular Properties

Compound Nameacetic acid;2-methyl-2-sulfanylpropanoic acid
PubChem CID175079730
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Nameacetic acid;2-methyl-2-sulfanylpropanoic acid
SMILESCC(=O)O.CC(C)(S)C(=O)O
InChIInChI=1S/C4H8O2S.C2H4O2/c1-4(2,7)3(5)6;1-2(3)4/h7H,1-2H3,(H,5,6);1H3,(H,3,4)
InChIKeyYNYPHHZGDIKMMB-UHFFFAOYSA-N
XLogP0.87
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-sulfanylpropanoic acid
CID 22715625
acetic acid
CID 158444727
acetic acid;tert-butyl-λ2-stannane
CID 173132610
2,2-dimethylpropanoic acid
CID 87781698
carbonochloridic acid;2-methylpropane-2-thiol
CID 21421000
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
acetic acid;vanadium
CID 59299810
acetic acid;vanadium
CID 173443465
acetic acid;germane
CID 174334920
acetic acid;ruthenium
CID 175502908

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methyl-2-sulfanylpropanoic acid?
The IUPAC name of acetic acid;2-methyl-2-sulfanylpropanoic acid (CID 175079730) is acetic acid;2-methyl-2-sulfanylpropanoic acid.
What is the SMILES notation for acetic acid;2-methyl-2-sulfanylpropanoic acid?
The canonical SMILES for acetic acid;2-methyl-2-sulfanylpropanoic acid is CC(=O)O.CC(C)(S)C(=O)O.
What is the InChIKey of acetic acid;2-methyl-2-sulfanylpropanoic acid?
The InChIKey is YNYPHHZGDIKMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S.C2H4O2/c1-4(2,7)3(5)6;1-2(3)4/h7H,1-2H3,(H,5,6);1H3,(H,3,4).
What are the key properties of acetic acid;2-methyl-2-sulfanylpropanoic acid?
acetic acid;2-methyl-2-sulfanylpropanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methyl-2-sulfanylpropanoic acid is sourced from PubChem (CID 175079730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).