N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid

C11H16N2O4S — CID 71367834

IUPACN'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid
SMILESCSc1ccccc1NCCN.O=C(O)C(=O)O
InChIInChI=1S/C9H14N2S.C2H2O4/c1-12-9-5-3-2-4-8(9)11-7-6-10;3-1(4)2(5)6/h2-5,11H,6-7,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyWXIPGUMPJJQFPN-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.93
Rot. Bonds4

About N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid

N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid (PubChem CID 71367834) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid
PubChem CID71367834
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC NameN'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid
SMILESCSc1ccccc1NCCN.O=C(O)C(=O)O
InChIInChI=1S/C9H14N2S.C2H2O4/c1-12-9-5-3-2-4-8(9)11-7-6-10;3-1(4)2(5)6/h2-5,11H,6-7,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyWXIPGUMPJJQFPN-UHFFFAOYSA-N
XLogP0.93
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid?
The IUPAC name of N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid (CID 71367834) is N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid?
The canonical SMILES for N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid is CSc1ccccc1NCCN.O=C(O)C(=O)O.
What is the InChIKey of N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid?
The InChIKey is WXIPGUMPJJQFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S.C2H2O4/c1-12-9-5-3-2-4-8(9)11-7-6-10;3-1(4)2(5)6/h2-5,11H,6-7,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid?
N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid has a molecular weight of 272.33 g/mol, XLogP of 0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfanylphenyl)ethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 71367834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).