2-(3-chloropropylsulfanyl)aniline;hydrochloride

C9H13Cl2NS — CID 142778993

IUPAC2-(3-chloropropylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1ccccc1SCCCCl
InChIInChI=1S/C9H12ClNS.ClH/c10-6-3-7-12-9-5-2-1-4-8(9)11;/h1-2,4-5H,3,6-7,11H2;1H
InChIKeyXCBGDQCUFDFTSN-UHFFFAOYSA-N
MW238.18 g/mol
LogP3.41
Rot. Bonds4

About 2-(3-chloropropylsulfanyl)aniline;hydrochloride

2-(3-chloropropylsulfanyl)aniline;hydrochloride (PubChem CID 142778993) has the molecular formula C9H13Cl2NS and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-(3-chloropropylsulfanyl)aniline;hydrochloride.

Molecular Properties

Compound Name2-(3-chloropropylsulfanyl)aniline;hydrochloride
PubChem CID142778993
Molecular FormulaC9H13Cl2NS
Molecular Weight238.18 g/mol
Exact Mass237.01
IUPAC Name2-(3-chloropropylsulfanyl)aniline;hydrochloride
SMILESCl.Nc1ccccc1SCCCCl
InChIInChI=1S/C9H12ClNS.ClH/c10-6-3-7-12-9-5-2-1-4-8(9)11;/h1-2,4-5H,3,6-7,11H2;1H
InChIKeyXCBGDQCUFDFTSN-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropylsulfanyl)aniline;hydrochloride?
The IUPAC name of 2-(3-chloropropylsulfanyl)aniline;hydrochloride (CID 142778993) is 2-(3-chloropropylsulfanyl)aniline;hydrochloride.
What is the SMILES notation for 2-(3-chloropropylsulfanyl)aniline;hydrochloride?
The canonical SMILES for 2-(3-chloropropylsulfanyl)aniline;hydrochloride is Cl.Nc1ccccc1SCCCCl.
What is the InChIKey of 2-(3-chloropropylsulfanyl)aniline;hydrochloride?
The InChIKey is XCBGDQCUFDFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS.ClH/c10-6-3-7-12-9-5-2-1-4-8(9)11;/h1-2,4-5H,3,6-7,11H2;1H.
What are the key properties of 2-(3-chloropropylsulfanyl)aniline;hydrochloride?
2-(3-chloropropylsulfanyl)aniline;hydrochloride has a molecular weight of 238.18 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfanyl)aniline;hydrochloride is sourced from PubChem (CID 142778993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).