1-(2-aminoethylsulfanyl)propane-2-sulfonic acid

C5H13NO3S2 — CID 58599769

IUPAC1-(2-aminoethylsulfanyl)propane-2-sulfonic acid
SMILESCC(CSCCN)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S2/c1-5(11(7,8)9)4-10-3-2-6/h5H,2-4,6H2,1H3,(H,7,8,9)
InChIKeyVBZFLZWKRNSZTB-UHFFFAOYSA-N
MW199.30 g/mol
LogP-0.05
Rot. Bonds5

About 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid

1-(2-aminoethylsulfanyl)propane-2-sulfonic acid (PubChem CID 58599769) has the molecular formula C5H13NO3S2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2-aminoethylsulfanyl)propane-2-sulfonic acid
PubChem CID58599769
Molecular FormulaC5H13NO3S2
Molecular Weight199.30 g/mol
Exact Mass199.03
IUPAC Name1-(2-aminoethylsulfanyl)propane-2-sulfonic acid
SMILESCC(CSCCN)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S2/c1-5(11(7,8)9)4-10-3-2-6/h5H,2-4,6H2,1H3,(H,7,8,9)
InChIKeyVBZFLZWKRNSZTB-UHFFFAOYSA-N
XLogP-0.05
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
potassium 1-aminopropane-2-sulfonic acid
CID 23077128
1-(2-aminoethylsulfanyl)propan-2-ol;oxalic acid
CID 88837703
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-(2-aminoethylsulfanylmethyl)-N,3-dimethyl-N-propan-2-ylbutanamide
CID 87280867
13-aminotridecane-2-sulfonic acid
CID 142636781
4-aminobutane-2-sulfonic acid;phosphoric acid
CID 175430155
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792
(2R)-2-amino-3-(2-aminoethylsulfanyl)propanal
CID 18645547
3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol
CID 167028785
4-methylsulfanylbutane-2-sulfonic acid
CID 118258379
1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid
CID 175821762

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid?
The IUPAC name of 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid (CID 58599769) is 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid.
What is the SMILES notation for 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid?
The canonical SMILES for 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid is CC(CSCCN)S(=O)(=O)O.
What is the InChIKey of 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid?
The InChIKey is VBZFLZWKRNSZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S2/c1-5(11(7,8)9)4-10-3-2-6/h5H,2-4,6H2,1H3,(H,7,8,9).
What are the key properties of 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid?
1-(2-aminoethylsulfanyl)propane-2-sulfonic acid has a molecular weight of 199.30 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethylsulfanyl)propane-2-sulfonic acid is sourced from PubChem (CID 58599769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).