2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride

C9H13Cl2NS — CID 21425275

IUPAC2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSCc1ccccc1Cl
InChIInChI=1S/C9H12ClNS.ClH/c10-9-4-2-1-3-8(9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
InChIKeyUGPCUFWARSDWHY-UHFFFAOYSA-N
MW238.18 g/mol
LogP2.95
Rot. Bonds4

About 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride

2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride (PubChem CID 21425275) has the molecular formula C9H13Cl2NS and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
PubChem CID21425275
Molecular FormulaC9H13Cl2NS
Molecular Weight238.18 g/mol
Exact Mass237.01
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride
SMILESCl.NCCSCc1ccccc1Cl
InChIInChI=1S/C9H12ClNS.ClH/c10-9-4-2-1-3-8(9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
InChIKeyUGPCUFWARSDWHY-UHFFFAOYSA-N
XLogP2.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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]ethanamine;hydrochloride?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride (CID 21425275) is 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride is Cl.NCCSCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride?
The InChIKey is UGPCUFWARSDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS.ClH/c10-9-4-2-1-3-8(9)7-12-6-5-11;/h1-4H,5-7,11H2;1H.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride?
2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride has a molecular weight of 238.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 21425275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).