S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate

C14H16BrN3OS2 — CID 167321202

IUPACS-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
SMILESCSCCSC(=O)c1c(Br)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C14H16BrN3OS2/c1-10(11-6-4-3-5-7-11)18-12(13(15)16-17-18)14(19)21-9-8-20-2/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyODHZOHCORCTGPO-SNVBAGLBSA-N
MW386.34 g/mol
LogP3.89
Rot. Bonds6

About S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate

S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate (PubChem CID 167321202) has the molecular formula C14H16BrN3OS2 and a molecular weight of 386.34 g/mol. Its IUPAC name is S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate.

Molecular Properties

Compound NameS-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
PubChem CID167321202
Molecular FormulaC14H16BrN3OS2
Molecular Weight386.34 g/mol
Exact Mass384.99
IUPAC NameS-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
SMILESCSCCSC(=O)c1c(Br)nnn1[C@H](C)c1ccccc1
InChIInChI=1S/C14H16BrN3OS2/c1-10(11-6-4-3-5-7-11)18-12(13(15)16-17-18)14(19)21-9-8-20-2/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1
InChIKeyODHZOHCORCTGPO-SNVBAGLBSA-N
XLogP3.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The IUPAC name of S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate (CID 167321202) is S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate.
What is the SMILES notation for S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The canonical SMILES for S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate is CSCCSC(=O)c1c(Br)nnn1[C@H](C)c1ccccc1.
What is the InChIKey of S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
The InChIKey is ODHZOHCORCTGPO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16BrN3OS2/c1-10(11-6-4-3-5-7-11)18-12(13(15)16-17-18)14(19)21-9-8-20-2/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate?
S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate has a molecular weight of 386.34 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methylsulfanylethyl) 5-bromo-3-[(1R)-1-phenylethyl]triazole-4-carbothioate is sourced from PubChem (CID 167321202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).