2-methylsulfanylbenzene-1,3-diamine;dihydrochloride

C7H12Cl2N2S — CID 19708062

IUPAC2-methylsulfanylbenzene-1,3-diamine;dihydrochloride
SMILESCSc1c(N)cccc1N.Cl.Cl
InChIInChI=1S/C7H10N2S.2ClH/c1-10-7-5(8)3-2-4-6(7)9;;/h2-4H,8-9H2,1H3;2*1H
InChIKeyOECTUUUOSCQMNJ-UHFFFAOYSA-N
MW227.16 g/mol
LogP2.42
Rot. Bonds1

About 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride

2-methylsulfanylbenzene-1,3-diamine;dihydrochloride (PubChem CID 19708062) has the molecular formula C7H12Cl2N2S and a molecular weight of 227.16 g/mol. Its IUPAC name is 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name2-methylsulfanylbenzene-1,3-diamine;dihydrochloride
PubChem CID19708062
Molecular FormulaC7H12Cl2N2S
Molecular Weight227.16 g/mol
Exact Mass226.01
IUPAC Name2-methylsulfanylbenzene-1,3-diamine;dihydrochloride
SMILESCSc1c(N)cccc1N.Cl.Cl
InChIInChI=1S/C7H10N2S.2ClH/c1-10-7-5(8)3-2-4-6(7)9;;/h2-4H,8-9H2,1H3;2*1H
InChIKeyOECTUUUOSCQMNJ-UHFFFAOYSA-N
XLogP2.42
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride?
The IUPAC name of 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride (CID 19708062) is 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride.
What is the SMILES notation for 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride?
The canonical SMILES for 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride is CSc1c(N)cccc1N.Cl.Cl.
What is the InChIKey of 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride?
The InChIKey is OECTUUUOSCQMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S.2ClH/c1-10-7-5(8)3-2-4-6(7)9;;/h2-4H,8-9H2,1H3;2*1H.
What are the key properties of 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride?
2-methylsulfanylbenzene-1,3-diamine;dihydrochloride has a molecular weight of 227.16 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbenzene-1,3-diamine;dihydrochloride is sourced from PubChem (CID 19708062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).