5-(tert-butylsulfanylmethyl)-2-chloroaniline

C11H16ClNS — CID 43350033

IUPAC5-(tert-butylsulfanylmethyl)-2-chloroaniline
SMILESCC(C)(C)SCc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNS/c1-11(2,3)14-7-8-4-5-9(12)10(13)6-8/h4-6H,7,13H2,1-3H3
InChIKeyAEEAVXADYLLWJL-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.95
Rot. Bonds2

About 5-(tert-butylsulfanylmethyl)-2-chloroaniline

5-(tert-butylsulfanylmethyl)-2-chloroaniline (PubChem CID 43350033) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 5-(tert-butylsulfanylmethyl)-2-chloroaniline.

Molecular Properties

Compound Name5-(tert-butylsulfanylmethyl)-2-chloroaniline
PubChem CID43350033
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name5-(tert-butylsulfanylmethyl)-2-chloroaniline
SMILESCC(C)(C)SCc1ccc(Cl)c(N)c1
InChIInChI=1S/C11H16ClNS/c1-11(2,3)14-7-8-4-5-9(12)10(13)6-8/h4-6H,7,13H2,1-3H3
InChIKeyAEEAVXADYLLWJL-UHFFFAOYSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.95
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-(tert-butylsulfanylmethyl)-2-chloroaniline?
The IUPAC name of 5-(tert-butylsulfanylmethyl)-2-chloroaniline (CID 43350033) is 5-(tert-butylsulfanylmethyl)-2-chloroaniline.
What is the SMILES notation for 5-(tert-butylsulfanylmethyl)-2-chloroaniline?
The canonical SMILES for 5-(tert-butylsulfanylmethyl)-2-chloroaniline is CC(C)(C)SCc1ccc(Cl)c(N)c1.
What is the InChIKey of 5-(tert-butylsulfanylmethyl)-2-chloroaniline?
The InChIKey is AEEAVXADYLLWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-11(2,3)14-7-8-4-5-9(12)10(13)6-8/h4-6H,7,13H2,1-3H3.
What are the key properties of 5-(tert-butylsulfanylmethyl)-2-chloroaniline?
5-(tert-butylsulfanylmethyl)-2-chloroaniline has a molecular weight of 229.78 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfanylmethyl)-2-chloroaniline is sourced from PubChem (CID 43350033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).