3-(tert-butylsulfanylmethyl)-2-methylaniline

C12H19NS — CID 43509463

IUPAC3-(tert-butylsulfanylmethyl)-2-methylaniline
SMILESCc1c(N)cccc1CSC(C)(C)C
InChIInChI=1S/C12H19NS/c1-9-10(6-5-7-11(9)13)8-14-12(2,3)4/h5-7H,8,13H2,1-4H3
InChIKeyMBJFJZXEBFITPU-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.61
Rot. Bonds2

About 3-(tert-butylsulfanylmethyl)-2-methylaniline

3-(tert-butylsulfanylmethyl)-2-methylaniline (PubChem CID 43509463) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 3-(tert-butylsulfanylmethyl)-2-methylaniline.

Molecular Properties

Compound Name3-(tert-butylsulfanylmethyl)-2-methylaniline
PubChem CID43509463
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name3-(tert-butylsulfanylmethyl)-2-methylaniline
SMILESCc1c(N)cccc1CSC(C)(C)C
InChIInChI=1S/C12H19NS/c1-9-10(6-5-7-11(9)13)8-14-12(2,3)4/h5-7H,8,13H2,1-4H3
InChIKeyMBJFJZXEBFITPU-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.61
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 3-(tert-butylsulfanylmethyl)-2-methylaniline?
The IUPAC name of 3-(tert-butylsulfanylmethyl)-2-methylaniline (CID 43509463) is 3-(tert-butylsulfanylmethyl)-2-methylaniline.
What is the SMILES notation for 3-(tert-butylsulfanylmethyl)-2-methylaniline?
The canonical SMILES for 3-(tert-butylsulfanylmethyl)-2-methylaniline is Cc1c(N)cccc1CSC(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfanylmethyl)-2-methylaniline?
The InChIKey is MBJFJZXEBFITPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9-10(6-5-7-11(9)13)8-14-12(2,3)4/h5-7H,8,13H2,1-4H3.
What are the key properties of 3-(tert-butylsulfanylmethyl)-2-methylaniline?
3-(tert-butylsulfanylmethyl)-2-methylaniline has a molecular weight of 209.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfanylmethyl)-2-methylaniline is sourced from PubChem (CID 43509463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).