4-(dimethylamino)-4-sulfanylbutanoic acid

C6H13NO2S — CID 57084539

IUPAC4-(dimethylamino)-4-sulfanylbutanoic acid
SMILESCN(C)C(S)CCC(=O)O
InChIInChI=1S/C6H13NO2S/c1-7(2)5(10)3-4-6(8)9/h5,10H,3-4H2,1-2H3,(H,8,9)
InChIKeyDNVTYLXYCPHPTD-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.67
Rot. Bonds4

About 4-(dimethylamino)-4-sulfanylbutanoic acid

4-(dimethylamino)-4-sulfanylbutanoic acid (PubChem CID 57084539) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 4-(dimethylamino)-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-4-sulfanylbutanoic acid
PubChem CID57084539
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name4-(dimethylamino)-4-sulfanylbutanoic acid
SMILESCN(C)C(S)CCC(=O)O
InChIInChI=1S/C6H13NO2S/c1-7(2)5(10)3-4-6(8)9/h5,10H,3-4H2,1-2H3,(H,8,9)
InChIKeyDNVTYLXYCPHPTD-UHFFFAOYSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(dimethylamino)pentanoic acid
CID 92669584
4-(dimethylamino)pentanoic acid
CID 18442969
butanedioic acid;1-(dimethylamino)ethanol
CID 87203618
(2S)-2-sulfanylpentanedioic acid
CID 87305291
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
4-[ethyl(methyl)amino]pentanoic acid
CID 62214342
4-[2-hydroxypropyl(methyl)amino]pentanoic acid
CID 62332604
8-methyl-4-sulfanylnonanoic acid
CID 19920809
4-[methyl(pentan-3-yl)amino]pentanoic acid
CID 62213096
5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
CID 57279279
magnesium;hydride;4-methylpentanoic acid
CID 174689724
decanoic acid;1-(dimethylamino)ethanol
CID 173031587

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-sulfanylbutanoic acid?
The IUPAC name of 4-(dimethylamino)-4-sulfanylbutanoic acid (CID 57084539) is 4-(dimethylamino)-4-sulfanylbutanoic acid.
What is the SMILES notation for 4-(dimethylamino)-4-sulfanylbutanoic acid?
The canonical SMILES for 4-(dimethylamino)-4-sulfanylbutanoic acid is CN(C)C(S)CCC(=O)O.
What is the InChIKey of 4-(dimethylamino)-4-sulfanylbutanoic acid?
The InChIKey is DNVTYLXYCPHPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-7(2)5(10)3-4-6(8)9/h5,10H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 4-(dimethylamino)-4-sulfanylbutanoic acid?
4-(dimethylamino)-4-sulfanylbutanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-sulfanylbutanoic acid is sourced from PubChem (CID 57084539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).