2-[(2-chlorophenyl)methylsulfanyl]ethylazanium

C9H13ClNS+ — CID 6993831

IUPAC2-[(2-chlorophenyl)methylsulfanyl]ethylazanium
SMILES[NH3+]CCSCc1ccccc1Cl
InChIInChI=1S/C9H12ClNS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2/p+1
InChIKeyCEOBXCFVZOZDFM-UHFFFAOYSA-O
MW202.73 g/mol
LogP1.82
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium

2-[(2-chlorophenyl)methylsulfanyl]ethylazanium (PubChem CID 6993831) has the molecular formula C9H13ClNS+ and a molecular weight of 202.73 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]ethylazanium
PubChem CID6993831
Molecular FormulaC9H13ClNS+
Molecular Weight202.73 g/mol
Exact Mass202.05
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]ethylazanium
SMILES[NH3+]CCSCc1ccccc1Cl
InChIInChI=1S/C9H12ClNS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2/p+1
InChIKeyCEOBXCFVZOZDFM-UHFFFAOYSA-O
XLogP1.82
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.73
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium (CID 6993831) is 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium is [NH3+]CCSCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium?
The InChIKey is CEOBXCFVZOZDFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12ClNS/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2/p+1.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium?
2-[(2-chlorophenyl)methylsulfanyl]ethylazanium has a molecular weight of 202.73 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]ethylazanium is sourced from PubChem (CID 6993831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).