3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride

C13H13Cl2NS — CID 67616537

IUPAC3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride
SMILESCl.Nc1cccc(Sc2ccccc2CCl)c1
InChIInChI=1S/C13H12ClNS.ClH/c14-9-10-4-1-2-7-13(10)16-12-6-3-5-11(15)8-12;/h1-8H,9,15H2;1H
InChIKeyVSJARSAJBLFPFG-UHFFFAOYSA-N
MW286.23 g/mol
LogP4.58
Rot. Bonds3

About 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride

3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride (PubChem CID 67616537) has the molecular formula C13H13Cl2NS and a molecular weight of 286.23 g/mol. Its IUPAC name is 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride.

Molecular Properties

Compound Name3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride
PubChem CID67616537
Molecular FormulaC13H13Cl2NS
Molecular Weight286.23 g/mol
Exact Mass285.01
IUPAC Name3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride
SMILESCl.Nc1cccc(Sc2ccccc2CCl)c1
InChIInChI=1S/C13H12ClNS.ClH/c14-9-10-4-1-2-7-13(10)16-12-6-3-5-11(15)8-12;/h1-8H,9,15H2;1H
InChIKeyVSJARSAJBLFPFG-UHFFFAOYSA-N
XLogP4.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride?
The IUPAC name of 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride (CID 67616537) is 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride.
What is the SMILES notation for 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride?
The canonical SMILES for 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride is Cl.Nc1cccc(Sc2ccccc2CCl)c1.
What is the InChIKey of 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride?
The InChIKey is VSJARSAJBLFPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS.ClH/c14-9-10-4-1-2-7-13(10)16-12-6-3-5-11(15)8-12;/h1-8H,9,15H2;1H.
What are the key properties of 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride?
3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride has a molecular weight of 286.23 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)phenyl]sulfanylaniline;hydrochloride is sourced from PubChem (CID 67616537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).