N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride

C10H17Cl3N2S — CID 13115453

IUPACN'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H15ClN2S.2ClH/c11-9-1-3-10(4-2-9)14-8-7-13-6-5-12;;/h1-4,13H,5-8,12H2;2*1H
InChIKeyVKEFTTHGILDPDF-UHFFFAOYSA-N
MW303.69 g/mol
LogP2.82
Rot. Bonds6

About N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride

N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 13115453) has the molecular formula C10H17Cl3N2S and a molecular weight of 303.69 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
PubChem CID13115453
Molecular FormulaC10H17Cl3N2S
Molecular Weight303.69 g/mol
Exact Mass302.02
IUPAC NameN'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
SMILESCl.Cl.NCCNCCSc1ccc(Cl)cc1
InChIInChI=1S/C10H15ClN2S.2ClH/c11-9-1-3-10(4-2-9)14-8-7-13-6-5-12;;/h1-4,13H,5-8,12H2;2*1H
InChIKeyVKEFTTHGILDPDF-UHFFFAOYSA-N
XLogP2.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride (CID 13115453) is N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride is Cl.Cl.NCCNCCSc1ccc(Cl)cc1.
What is the InChIKey of N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is VKEFTTHGILDPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S.2ClH/c11-9-1-3-10(4-2-9)14-8-7-13-6-5-12;;/h1-4,13H,5-8,12H2;2*1H.
What are the key properties of N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride?
N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 303.69 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 13115453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).