S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride

C7H20Cl3N3OS3 — CID 174053552

IUPACS-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride
SMILESCl.Cl.Cl.NCCSSCC(N)C(=O)SCCN
InChIInChI=1S/C7H17N3OS3.3ClH/c8-1-3-12-7(11)6(10)5-14-13-4-2-9;;;/h6H,1-5,8-10H2;3*1H
InChIKeyBPOKDEFEGNWWPA-UHFFFAOYSA-N
MW364.82 g/mol
LogP1.14
Rot. Bonds8

About S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride

S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride (PubChem CID 174053552) has the molecular formula C7H20Cl3N3OS3 and a molecular weight of 364.82 g/mol. Its IUPAC name is S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride.

Molecular Properties

Compound NameS-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride
PubChem CID174053552
Molecular FormulaC7H20Cl3N3OS3
Molecular Weight364.82 g/mol
Exact Mass362.98
IUPAC NameS-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride
SMILESCl.Cl.Cl.NCCSSCC(N)C(=O)SCCN
InChIInChI=1S/C7H17N3OS3.3ClH/c8-1-3-12-7(11)6(10)5-14-13-4-2-9;;;/h6H,1-5,8-10H2;3*1H
InChIKeyBPOKDEFEGNWWPA-UHFFFAOYSA-N
XLogP1.14
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(2-amino-2-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate
CID 168970470
S-(2-amino-1-hydroxyethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate
CID 168970474
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-(2-aminoethyldisulfanyl)ethanamine;prop-2-enoic acid;dihydrochloride
CID 174809440
2-(2-aminoethyldisulfanyl)ethanamine
CID 2915
CID 87090924
CID 87090924
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoate
CID 6857709

Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride?
The IUPAC name of S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride (CID 174053552) is S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride.
What is the SMILES notation for S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride?
The canonical SMILES for S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride is Cl.Cl.Cl.NCCSSCC(N)C(=O)SCCN.
What is the InChIKey of S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride?
The InChIKey is BPOKDEFEGNWWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3OS3.3ClH/c8-1-3-12-7(11)6(10)5-14-13-4-2-9;;;/h6H,1-5,8-10H2;3*1H.
What are the key properties of S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride?
S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride has a molecular weight of 364.82 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) 2-amino-3-(2-aminoethyldisulfanyl)propanethioate;trihydrochloride is sourced from PubChem (CID 174053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).