S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide

C7H15BrN2O2S — CID 18631475

IUPACS-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide
SMILESBr.CC(=O)SCCNC(=O)[C@H](C)N
InChIInChI=1S/C7H14N2O2S.BrH/c1-5(8)7(11)9-3-4-12-6(2)10;/h5H,3-4,8H2,1-2H3,(H,9,11);1H/t5-;/m0./s1
InChIKeyHGMSRLBPMSJGGS-JEDNCBNOSA-N
MW271.18 g/mol
LogP0.31
Rot. Bonds4

About S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide

S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide (PubChem CID 18631475) has the molecular formula C7H15BrN2O2S and a molecular weight of 271.18 g/mol. Its IUPAC name is S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide.

Molecular Properties

Compound NameS-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide
PubChem CID18631475
Molecular FormulaC7H15BrN2O2S
Molecular Weight271.18 g/mol
Exact Mass270.00
IUPAC NameS-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide
SMILESBr.CC(=O)SCCNC(=O)[C@H](C)N
InChIInChI=1S/C7H14N2O2S.BrH/c1-5(8)7(11)9-3-4-12-6(2)10;/h5H,3-4,8H2,1-2H3,(H,9,11);1H/t5-;/m0./s1
InChIKeyHGMSRLBPMSJGGS-JEDNCBNOSA-N
XLogP0.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide?
The IUPAC name of S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide (CID 18631475) is S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide.
What is the SMILES notation for S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide?
The canonical SMILES for S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide is Br.CC(=O)SCCNC(=O)[C@H](C)N.
What is the InChIKey of S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide?
The InChIKey is HGMSRLBPMSJGGS-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H14N2O2S.BrH/c1-5(8)7(11)9-3-4-12-6(2)10;/h5H,3-4,8H2,1-2H3,(H,9,11);1H/t5-;/m0./s1.
What are the key properties of S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide?
S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide has a molecular weight of 271.18 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S)-2-aminopropanoyl]amino]ethyl] ethanethioate;hydrobromide is sourced from PubChem (CID 18631475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).