2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid

C10H19NO3S — CID 105352978

IUPAC2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
SMILESCCC(SCCCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-8(10(13)14)15-7-5-6-9(12)11(2)3/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyCZIDGVIEUJUPLS-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.45
Rot. Bonds7

About 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid

2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid (PubChem CID 105352978) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
PubChem CID105352978
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid
SMILESCCC(SCCCC(=O)N(C)C)C(=O)O
InChIInChI=1S/C10H19NO3S/c1-4-8(10(13)14)15-7-5-6-9(12)11(2)3/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyCZIDGVIEUJUPLS-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)-4-oxobutyl]sulfanyl-3-methylbutanoic acid
CID 105353850
2-undecylsulfanylbutanoic acid
CID 175534549
2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 87199417
2-(4-fluorobutylsulfanyl)butanoic acid
CID 87339883
2-(4,4-difluoropentylsulfanyl)butanoic acid
CID 87340871
2-(5,5-difluorohexylsulfanyl)butanoic acid
CID 87341258
2-(7,7,7-trifluoroheptylsulfanyl)butanoic acid
CID 87341145
2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoic acid
CID 87342304
N,N-dimethyldecanamide;N,N-dimethyloctanamide
CID 155099591
N,N-dimethyloctadecanamide;hydrobromide
CID 174406080
N,N-dimethyldodecanamide;hydrochloride
CID 173149987
2-[3-(carbamoylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 105353276

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid?
The IUPAC name of 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid (CID 105352978) is 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid is CCC(SCCCC(=O)N(C)C)C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid?
The InChIKey is CZIDGVIEUJUPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-8(10(13)14)15-7-5-6-9(12)11(2)3/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid?
2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid has a molecular weight of 233.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-4-oxobutyl]sulfanylbutanoic acid is sourced from PubChem (CID 105352978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).