4-propylsulfanylbenzene-1,2-diamine;hydrochloride

C9H15ClN2S — CID 6365551

IUPAC4-propylsulfanylbenzene-1,2-diamine;hydrochloride
SMILESCCCSc1ccc(N)c(N)c1.Cl
InChIInChI=1S/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H
InChIKeyWEXOIPBOPIVXDZ-UHFFFAOYSA-N
MW218.75 g/mol
LogP2.77
Rot. Bonds3

About 4-propylsulfanylbenzene-1,2-diamine;hydrochloride

4-propylsulfanylbenzene-1,2-diamine;hydrochloride (PubChem CID 6365551) has the molecular formula C9H15ClN2S and a molecular weight of 218.75 g/mol. Its IUPAC name is 4-propylsulfanylbenzene-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name4-propylsulfanylbenzene-1,2-diamine;hydrochloride
PubChem CID6365551
Molecular FormulaC9H15ClN2S
Molecular Weight218.75 g/mol
Exact Mass218.06
IUPAC Name4-propylsulfanylbenzene-1,2-diamine;hydrochloride
SMILESCCCSc1ccc(N)c(N)c1.Cl
InChIInChI=1S/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H
InChIKeyWEXOIPBOPIVXDZ-UHFFFAOYSA-N
XLogP2.77
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 52.77
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 4-propylsulfanylbenzene-1,2-diamine;hydrochloride?
The IUPAC name of 4-propylsulfanylbenzene-1,2-diamine;hydrochloride (CID 6365551) is 4-propylsulfanylbenzene-1,2-diamine;hydrochloride.
What is the SMILES notation for 4-propylsulfanylbenzene-1,2-diamine;hydrochloride?
The canonical SMILES for 4-propylsulfanylbenzene-1,2-diamine;hydrochloride is CCCSc1ccc(N)c(N)c1.Cl.
What is the InChIKey of 4-propylsulfanylbenzene-1,2-diamine;hydrochloride?
The InChIKey is WEXOIPBOPIVXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S.ClH/c1-2-5-12-7-3-4-8(10)9(11)6-7;/h3-4,6H,2,5,10-11H2,1H3;1H.
What are the key properties of 4-propylsulfanylbenzene-1,2-diamine;hydrochloride?
4-propylsulfanylbenzene-1,2-diamine;hydrochloride has a molecular weight of 218.75 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propylsulfanylbenzene-1,2-diamine;hydrochloride is sourced from PubChem (CID 6365551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).