N-cyclobutyl-2-methyl-3-methylsulfanylaniline

C12H17NS — CID 131031476

IUPACN-cyclobutyl-2-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(NC2CCC2)c1C
InChIInChI=1S/C12H17NS/c1-9-11(13-10-5-3-6-10)7-4-8-12(9)14-2/h4,7-8,10,13H,3,5-6H2,1-2H3
InChIKeyDMWDYKKEDMZABL-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.68
Rot. Bonds3

About N-cyclobutyl-2-methyl-3-methylsulfanylaniline

N-cyclobutyl-2-methyl-3-methylsulfanylaniline (PubChem CID 131031476) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N-cyclobutyl-2-methyl-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-cyclobutyl-2-methyl-3-methylsulfanylaniline
PubChem CID131031476
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN-cyclobutyl-2-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(NC2CCC2)c1C
InChIInChI=1S/C12H17NS/c1-9-11(13-10-5-3-6-10)7-4-8-12(9)14-2/h4,7-8,10,13H,3,5-6H2,1-2H3
InChIKeyDMWDYKKEDMZABL-UHFFFAOYSA-N
XLogP3.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-methyl-3-methylsulfanylaniline?
The IUPAC name of N-cyclobutyl-2-methyl-3-methylsulfanylaniline (CID 131031476) is N-cyclobutyl-2-methyl-3-methylsulfanylaniline.
What is the SMILES notation for N-cyclobutyl-2-methyl-3-methylsulfanylaniline?
The canonical SMILES for N-cyclobutyl-2-methyl-3-methylsulfanylaniline is CSc1cccc(NC2CCC2)c1C.
What is the InChIKey of N-cyclobutyl-2-methyl-3-methylsulfanylaniline?
The InChIKey is DMWDYKKEDMZABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9-11(13-10-5-3-6-10)7-4-8-12(9)14-2/h4,7-8,10,13H,3,5-6H2,1-2H3.
What are the key properties of N-cyclobutyl-2-methyl-3-methylsulfanylaniline?
N-cyclobutyl-2-methyl-3-methylsulfanylaniline has a molecular weight of 207.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-methyl-3-methylsulfanylaniline is sourced from PubChem (CID 131031476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).