4-tert-butylsulfanyl-2-methylaniline

C11H17NS — CID 43436459

IUPAC4-tert-butylsulfanyl-2-methylaniline
SMILESCc1cc(SC(C)(C)C)ccc1N
InChIInChI=1S/C11H17NS/c1-8-7-9(5-6-10(8)12)13-11(2,3)4/h5-7H,12H2,1-4H3
InChIKeyCSPFOQLVTBPZLH-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.47
Rot. Bonds1

About 4-tert-butylsulfanyl-2-methylaniline

4-tert-butylsulfanyl-2-methylaniline (PubChem CID 43436459) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-2-methylaniline.

Molecular Properties

Compound Name4-tert-butylsulfanyl-2-methylaniline
PubChem CID43436459
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name4-tert-butylsulfanyl-2-methylaniline
SMILESCc1cc(SC(C)(C)C)ccc1N
InChIInChI=1S/C11H17NS/c1-8-7-9(5-6-10(8)12)13-11(2,3)4/h5-7H,12H2,1-4H3
InChIKeyCSPFOQLVTBPZLH-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.47
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 4-tert-butylsulfanyl-2-methylaniline?
The IUPAC name of 4-tert-butylsulfanyl-2-methylaniline (CID 43436459) is 4-tert-butylsulfanyl-2-methylaniline.
What is the SMILES notation for 4-tert-butylsulfanyl-2-methylaniline?
The canonical SMILES for 4-tert-butylsulfanyl-2-methylaniline is Cc1cc(SC(C)(C)C)ccc1N.
What is the InChIKey of 4-tert-butylsulfanyl-2-methylaniline?
The InChIKey is CSPFOQLVTBPZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-8-7-9(5-6-10(8)12)13-11(2,3)4/h5-7H,12H2,1-4H3.
What are the key properties of 4-tert-butylsulfanyl-2-methylaniline?
4-tert-butylsulfanyl-2-methylaniline has a molecular weight of 195.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-2-methylaniline is sourced from PubChem (CID 43436459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).