3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride

C10H16ClNO2S2 — CID 156897308

IUPAC3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)SCCCN)cc1.Cl
InChIInChI=1S/C10H15NO2S2.ClH/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11;/h3-6H,2,7-8,11H2,1H3;1H
InChIKeyACHBQOOHYVBHRB-UHFFFAOYSA-N
MW281.83 g/mol
LogP2.19
Rot. Bonds5

About 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride

3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride (PubChem CID 156897308) has the molecular formula C10H16ClNO2S2 and a molecular weight of 281.83 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
PubChem CID156897308
Molecular FormulaC10H16ClNO2S2
Molecular Weight281.83 g/mol
Exact Mass281.03
IUPAC Name3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)SCCCN)cc1.Cl
InChIInChI=1S/C10H15NO2S2.ClH/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11;/h3-6H,2,7-8,11H2,1H3;1H
InChIKeyACHBQOOHYVBHRB-UHFFFAOYSA-N
XLogP2.19
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride (CID 156897308) is 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride is Cc1ccc(S(=O)(=O)SCCCN)cc1.Cl.
What is the InChIKey of 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is ACHBQOOHYVBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2.ClH/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11;/h3-6H,2,7-8,11H2,1H3;1H.
What are the key properties of 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride?
3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylsulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 156897308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).