2,2-diethyl-3-sulfanylbutanoic acid

C8H16O2S — CID 88842800

IUPAC2,2-diethyl-3-sulfanylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(C)S
InChIInChI=1S/C8H16O2S/c1-4-8(5-2,6(3)11)7(9)10/h6,11H,4-5H2,1-3H3,(H,9,10)
InChIKeyBEBSKXOFJCWDPI-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.20
Rot. Bonds4

About 2,2-diethyl-3-sulfanylbutanoic acid

2,2-diethyl-3-sulfanylbutanoic acid (PubChem CID 88842800) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2,2-diethyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-3-sulfanylbutanoic acid
PubChem CID88842800
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name2,2-diethyl-3-sulfanylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(C)S
InChIInChI=1S/C8H16O2S/c1-4-8(5-2,6(3)11)7(9)10/h6,11H,4-5H2,1-3H3,(H,9,10)
InChIKeyBEBSKXOFJCWDPI-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.20
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

2,5-dibutyl-2,5-diethyl-3,4-dimethylhexanedioic acid
CID 23347738
2-(1-bromoethyl)-2-ethylhexanoic acid
CID 174300584
2-ethyl-3-hydroxy-2-(hydroxymethyl)pentanoic acid
CID 57219693
2,2,4-triethyl-3-hydroxy-4-methylpentanedioic acid
CID 154981818
2,2-diethyl-3-trimethylsilylbutanedioic acid
CID 154203266
2,2-dimethyl-3-sulfanylbutanoic acid
CID 87558354
3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid
CID 121267610
2,3-diethyl-2,3-dihydroxybutanedioic acid;propan-2-ol
CID 134329051
2,2,3-tris(sulfanyl)pentanoic acid
CID 122472024
3-tert-butyl-2,2-diethylhexanedioic acid
CID 175491326
(2S)-2-amino-2-ethyl-3-methylbutanoic acid
CID 54561958
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-sulfanylbutanoic acid?
The IUPAC name of 2,2-diethyl-3-sulfanylbutanoic acid (CID 88842800) is 2,2-diethyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2,2-diethyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2,2-diethyl-3-sulfanylbutanoic acid is CCC(CC)(C(=O)O)C(C)S.
What is the InChIKey of 2,2-diethyl-3-sulfanylbutanoic acid?
The InChIKey is BEBSKXOFJCWDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-8(5-2,6(3)11)7(9)10/h6,11H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 2,2-diethyl-3-sulfanylbutanoic acid?
2,2-diethyl-3-sulfanylbutanoic acid has a molecular weight of 176.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 88842800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).