2,2-dimethyl-3-sulfanylbutanoic acid

C6H12O2S — CID 87558354

IUPAC2,2-dimethyl-3-sulfanylbutanoic acid
SMILESCC(S)C(C)(C)C(=O)O
InChIInChI=1S/C6H12O2S/c1-4(9)6(2,3)5(7)8/h4,9H,1-3H3,(H,7,8)
InChIKeySABQPRPEYYGEFI-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.42
Rot. Bonds2

About 2,2-dimethyl-3-sulfanylbutanoic acid

2,2-dimethyl-3-sulfanylbutanoic acid (PubChem CID 87558354) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-sulfanylbutanoic acid
PubChem CID87558354
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name2,2-dimethyl-3-sulfanylbutanoic acid
SMILESCC(S)C(C)(C)C(=O)O
InChIInChI=1S/C6H12O2S/c1-4(9)6(2,3)5(7)8/h4,9H,1-3H3,(H,7,8)
InChIKeySABQPRPEYYGEFI-UHFFFAOYSA-N
XLogP1.42
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2,2,3-trimethyl-4-oxobutanoic acid
CID 91540382
3-(dimethylamino)-2,2-dimethylbutanoic acid
CID 115012461
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
CID 159916720
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
2,2,3-trimethyl-4-oxohexanoic acid
CID 88507803
2,2,4-trimethyl-3-(methylamino)pentanoic acid
CID 116953180
silver;2,2,3,5-tetramethylhexanoic acid
CID 169177774
(3R)-3-amino-2,2,4,4-tetramethylpentanoic acid
CID 50999000
2-methyl-2-(2-sulfanylpropanoylamino)propanoic acid
CID 89140497
4-methoxy-2,2,3-trimethylbutanoic acid
CID 79426196
3-hydroxy-2,2,4-trimethylhexanoic acid
CID 62397285

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-sulfanylbutanoic acid?
The IUPAC name of 2,2-dimethyl-3-sulfanylbutanoic acid (CID 87558354) is 2,2-dimethyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2,2-dimethyl-3-sulfanylbutanoic acid is CC(S)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-sulfanylbutanoic acid?
The InChIKey is SABQPRPEYYGEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-4(9)6(2,3)5(7)8/h4,9H,1-3H3,(H,7,8).
What are the key properties of 2,2-dimethyl-3-sulfanylbutanoic acid?
2,2-dimethyl-3-sulfanylbutanoic acid has a molecular weight of 148.23 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 87558354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).