4-(chloromethylsulfanyl)aniline

C7H8ClNS — CID 91880555

IUPAC4-(chloromethylsulfanyl)aniline
SMILESNc1ccc(SCCl)cc1
InChIInChI=1S/C7H8ClNS/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5,9H2
InChIKeyPOAYEYVTCYWNDX-UHFFFAOYSA-N
MW173.67 g/mol
LogP2.56
Rot. Bonds2

About 4-(chloromethylsulfanyl)aniline

4-(chloromethylsulfanyl)aniline (PubChem CID 91880555) has the molecular formula C7H8ClNS and a molecular weight of 173.67 g/mol. Its IUPAC name is 4-(chloromethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(chloromethylsulfanyl)aniline
PubChem CID91880555
Molecular FormulaC7H8ClNS
Molecular Weight173.67 g/mol
Exact Mass173.01
IUPAC Name4-(chloromethylsulfanyl)aniline
SMILESNc1ccc(SCCl)cc1
InChIInChI=1S/C7H8ClNS/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5,9H2
InChIKeyPOAYEYVTCYWNDX-UHFFFAOYSA-N
XLogP2.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.67
LogP ≤ 52.56
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 4-(chloromethylsulfanyl)aniline?
The IUPAC name of 4-(chloromethylsulfanyl)aniline (CID 91880555) is 4-(chloromethylsulfanyl)aniline.
What is the SMILES notation for 4-(chloromethylsulfanyl)aniline?
The canonical SMILES for 4-(chloromethylsulfanyl)aniline is Nc1ccc(SCCl)cc1.
What is the InChIKey of 4-(chloromethylsulfanyl)aniline?
The InChIKey is POAYEYVTCYWNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNS/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,5,9H2.
What are the key properties of 4-(chloromethylsulfanyl)aniline?
4-(chloromethylsulfanyl)aniline has a molecular weight of 173.67 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfanyl)aniline is sourced from PubChem (CID 91880555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).