1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol

C12H17NS4 — CID 71420906

IUPAC1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol
SMILESNc1ccccc1SCC(S)CSCC1CS1
InChIInChI=1S/C12H17NS4/c13-11-3-1-2-4-12(11)17-6-9(14)5-15-7-10-8-16-10/h1-4,9-10,14H,5-8,13H2
InChIKeyPEXUPUSDTQJDOL-UHFFFAOYSA-N
MW303.54 g/mol
LogP3.51
Rot. Bonds7

About 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol

1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol (PubChem CID 71420906) has the molecular formula C12H17NS4 and a molecular weight of 303.54 g/mol. Its IUPAC name is 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol.

Molecular Properties

Compound Name1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol
PubChem CID71420906
Molecular FormulaC12H17NS4
Molecular Weight303.54 g/mol
Exact Mass303.02
IUPAC Name1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol
SMILESNc1ccccc1SCC(S)CSCC1CS1
InChIInChI=1S/C12H17NS4/c13-11-3-1-2-4-12(11)17-6-9(14)5-15-7-10-8-16-10/h1-4,9-10,14H,5-8,13H2
InChIKeyPEXUPUSDTQJDOL-UHFFFAOYSA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol?
The IUPAC name of 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol (CID 71420906) is 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol.
What is the SMILES notation for 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol?
The canonical SMILES for 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol is Nc1ccccc1SCC(S)CSCC1CS1.
What is the InChIKey of 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol?
The InChIKey is PEXUPUSDTQJDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS4/c13-11-3-1-2-4-12(11)17-6-9(14)5-15-7-10-8-16-10/h1-4,9-10,14H,5-8,13H2.
What are the key properties of 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol?
1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol has a molecular weight of 303.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)sulfanyl-3-(thiiran-2-ylmethylsulfanyl)propane-2-thiol is sourced from PubChem (CID 71420906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).