5-(benzylsulfanylmethyl)-2-chloroaniline

C14H14ClNS — CID 43350009

IUPAC5-(benzylsulfanylmethyl)-2-chloroaniline
SMILESNc1cc(CSCc2ccccc2)ccc1Cl
InChIInChI=1S/C14H14ClNS/c15-13-7-6-12(8-14(13)16)10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyGFOCTRXITPLFOY-UHFFFAOYSA-N
MW263.79 g/mol
LogP4.36
Rot. Bonds4

About 5-(benzylsulfanylmethyl)-2-chloroaniline

5-(benzylsulfanylmethyl)-2-chloroaniline (PubChem CID 43350009) has the molecular formula C14H14ClNS and a molecular weight of 263.79 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-2-chloroaniline.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-2-chloroaniline
PubChem CID43350009
Molecular FormulaC14H14ClNS
Molecular Weight263.79 g/mol
Exact Mass263.05
IUPAC Name5-(benzylsulfanylmethyl)-2-chloroaniline
SMILESNc1cc(CSCc2ccccc2)ccc1Cl
InChIInChI=1S/C14H14ClNS/c15-13-7-6-12(8-14(13)16)10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2
InChIKeyGFOCTRXITPLFOY-UHFFFAOYSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-2-chloroaniline?
The IUPAC name of 5-(benzylsulfanylmethyl)-2-chloroaniline (CID 43350009) is 5-(benzylsulfanylmethyl)-2-chloroaniline.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-2-chloroaniline?
The canonical SMILES for 5-(benzylsulfanylmethyl)-2-chloroaniline is Nc1cc(CSCc2ccccc2)ccc1Cl.
What is the InChIKey of 5-(benzylsulfanylmethyl)-2-chloroaniline?
The InChIKey is GFOCTRXITPLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNS/c15-13-7-6-12(8-14(13)16)10-17-9-11-4-2-1-3-5-11/h1-8H,9-10,16H2.
What are the key properties of 5-(benzylsulfanylmethyl)-2-chloroaniline?
5-(benzylsulfanylmethyl)-2-chloroaniline has a molecular weight of 263.79 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-2-chloroaniline is sourced from PubChem (CID 43350009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).