4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid

C9H21NO3S3 — CID 175454155

IUPAC4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid
SMILESCCCCSSCC(N)CCCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S3/c1-2-3-6-14-15-8-9(10)5-4-7-16(11,12)13/h9H,2-8,10H2,1H3,(H,11,12,13)
InChIKeyVLUQUBNSRXBCNC-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.16
Rot. Bonds10

About 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid

4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid (PubChem CID 175454155) has the molecular formula C9H21NO3S3 and a molecular weight of 287.47 g/mol. Its IUPAC name is 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid
PubChem CID175454155
Molecular FormulaC9H21NO3S3
Molecular Weight287.47 g/mol
Exact Mass287.07
IUPAC Name4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid
SMILESCCCCSSCC(N)CCCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S3/c1-2-3-6-14-15-8-9(10)5-4-7-16(11,12)13/h9H,2-8,10H2,1H3,(H,11,12,13)
InChIKeyVLUQUBNSRXBCNC-UHFFFAOYSA-N
XLogP2.16
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-[[(2S)-2-amino-4-sulfobutyl]disulfanyl]butane-1-sulfonic acid
CID 24851355
CID 172839515
CID 172839515
2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid
CID 175609780
decane-1-sulfonic acid
CID 157391186
pentacosan-13-amine;sulfuric acid
CID 135341364
trihexyl(3-sulfopropyl)phosphanium
CID 122201887
decane-1-sulfonic acid;silver
CID 72587294
azanium octadecane-1-sulfonic acid
CID 20560144
azane;octadecane-1-sulfonic acid
CID 173437409
methanamine;pentane-1-sulfonic acid
CID 87578509
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid?
The IUPAC name of 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid (CID 175454155) is 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid.
What is the SMILES notation for 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid?
The canonical SMILES for 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid is CCCCSSCC(N)CCCS(=O)(=O)O.
What is the InChIKey of 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid?
The InChIKey is VLUQUBNSRXBCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S3/c1-2-3-6-14-15-8-9(10)5-4-7-16(11,12)13/h9H,2-8,10H2,1H3,(H,11,12,13).
What are the key properties of 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid?
4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid has a molecular weight of 287.47 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(butyldisulfanyl)pentane-1-sulfonic acid is sourced from PubChem (CID 175454155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).