N-(3-methylbutan-2-yl)-4-methylsulfanylaniline

C12H19NS — CID 43192278

IUPACN-(3-methylbutan-2-yl)-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)C(C)C)cc1
InChIInChI=1S/C12H19NS/c1-9(2)10(3)13-11-5-7-12(14-4)8-6-11/h5-10,13H,1-4H3
InChIKeyVHRUGGXAJAICET-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.86
Rot. Bonds4

About N-(3-methylbutan-2-yl)-4-methylsulfanylaniline

N-(3-methylbutan-2-yl)-4-methylsulfanylaniline (PubChem CID 43192278) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-4-methylsulfanylaniline
PubChem CID43192278
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-(3-methylbutan-2-yl)-4-methylsulfanylaniline
SMILESCSc1ccc(NC(C)C(C)C)cc1
InChIInChI=1S/C12H19NS/c1-9(2)10(3)13-11-5-7-12(14-4)8-6-11/h5-10,13H,1-4H3
InChIKeyVHRUGGXAJAICET-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-4-methylsulfanylaniline?
The IUPAC name of N-(3-methylbutan-2-yl)-4-methylsulfanylaniline (CID 43192278) is N-(3-methylbutan-2-yl)-4-methylsulfanylaniline.
What is the SMILES notation for N-(3-methylbutan-2-yl)-4-methylsulfanylaniline?
The canonical SMILES for N-(3-methylbutan-2-yl)-4-methylsulfanylaniline is CSc1ccc(NC(C)C(C)C)cc1.
What is the InChIKey of N-(3-methylbutan-2-yl)-4-methylsulfanylaniline?
The InChIKey is VHRUGGXAJAICET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-9(2)10(3)13-11-5-7-12(14-4)8-6-11/h5-10,13H,1-4H3.
What are the key properties of N-(3-methylbutan-2-yl)-4-methylsulfanylaniline?
N-(3-methylbutan-2-yl)-4-methylsulfanylaniline has a molecular weight of 209.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-4-methylsulfanylaniline is sourced from PubChem (CID 43192278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).