2-but-3-en-2-ylsulfanylbutanoic acid

C8H14O2S — CID 105352849

IUPAC2-but-3-en-2-ylsulfanylbutanoic acid
SMILESC=CC(C)SC(CC)C(=O)O
InChIInChI=1S/C8H14O2S/c1-4-6(3)11-7(5-2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)
InChIKeyGGKVVHOPSOGLGC-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds5

About 2-but-3-en-2-ylsulfanylbutanoic acid

2-but-3-en-2-ylsulfanylbutanoic acid (PubChem CID 105352849) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-but-3-en-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-but-3-en-2-ylsulfanylbutanoic acid
PubChem CID105352849
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-but-3-en-2-ylsulfanylbutanoic acid
SMILESC=CC(C)SC(CC)C(=O)O
InChIInChI=1S/C8H14O2S/c1-4-6(3)11-7(5-2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10)
InChIKeyGGKVVHOPSOGLGC-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-hydroxyethylsulfanyl)butanoic acid
CID 19078222
2-(1-amino-1-oxobutan-2-yl)sulfanylbutanoic acid
CID 105353104
2-(2-nitropentan-3-ylsulfanyl)butanoic acid
CID 172922144
2-[1-(tert-butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353041
2-[1-(butylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353072
2-undecylsulfanylbutanoic acid
CID 175534549
(2S)-2-ethenylsulfanyl-4-methylpentanoic acid
CID 151714492
(2R,3S)-3-ethenyl-2-methylhexanoic acid
CID 101105350
2-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 105353151
2-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
CID 66102840
2-(trifluoromethylsulfanyl)butanoic acid
CID 105353365
2-butan-2-ylsulfanylhexanoic acid
CID 20975706

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-ylsulfanylbutanoic acid?
The IUPAC name of 2-but-3-en-2-ylsulfanylbutanoic acid (CID 105352849) is 2-but-3-en-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 2-but-3-en-2-ylsulfanylbutanoic acid?
The canonical SMILES for 2-but-3-en-2-ylsulfanylbutanoic acid is C=CC(C)SC(CC)C(=O)O.
What is the InChIKey of 2-but-3-en-2-ylsulfanylbutanoic acid?
The InChIKey is GGKVVHOPSOGLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-4-6(3)11-7(5-2)8(9)10/h4,6-7H,1,5H2,2-3H3,(H,9,10).
What are the key properties of 2-but-3-en-2-ylsulfanylbutanoic acid?
2-but-3-en-2-ylsulfanylbutanoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 105352849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).