N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline

C13H21NS — CID 146621764

IUPACN-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline
SMILESCSc1ccc(C)c(N(C)C(C)(C)C)c1
InChIInChI=1S/C13H21NS/c1-10-7-8-11(15-6)9-12(10)14(5)13(2,3)4/h7-9H,1-6H3
InChIKeyWUYJAKDXIQZKNL-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.95
Rot. Bonds2

About N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline

N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline (PubChem CID 146621764) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline.

Molecular Properties

Compound NameN-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline
PubChem CID146621764
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline
SMILESCSc1ccc(C)c(N(C)C(C)(C)C)c1
InChIInChI=1S/C13H21NS/c1-10-7-8-11(15-6)9-12(10)14(5)13(2,3)4/h7-9H,1-6H3
InChIKeyWUYJAKDXIQZKNL-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline?
The IUPAC name of N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline (CID 146621764) is N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline.
What is the SMILES notation for N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline?
The canonical SMILES for N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline is CSc1ccc(C)c(N(C)C(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline?
The InChIKey is WUYJAKDXIQZKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10-7-8-11(15-6)9-12(10)14(5)13(2,3)4/h7-9H,1-6H3.
What are the key properties of N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline?
N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline has a molecular weight of 223.38 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N,2-dimethyl-5-methylsulfanylaniline is sourced from PubChem (CID 146621764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).