N-(3-methylpentan-3-yl)-3-methylsulfanylaniline

C13H21NS — CID 146436544

IUPACN-(3-methylpentan-3-yl)-3-methylsulfanylaniline
SMILESCCC(C)(CC)Nc1cccc(SC)c1
InChIInChI=1S/C13H21NS/c1-5-13(3,6-2)14-11-8-7-9-12(10-11)15-4/h7-10,14H,5-6H2,1-4H3
InChIKeyHFQNOJIYXUXOMN-UHFFFAOYSA-N
MW223.39 g/mol
LogP4.40
Rot. Bonds5

About N-(3-methylpentan-3-yl)-3-methylsulfanylaniline

N-(3-methylpentan-3-yl)-3-methylsulfanylaniline (PubChem CID 146436544) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is N-(3-methylpentan-3-yl)-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-(3-methylpentan-3-yl)-3-methylsulfanylaniline
PubChem CID146436544
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC NameN-(3-methylpentan-3-yl)-3-methylsulfanylaniline
SMILESCCC(C)(CC)Nc1cccc(SC)c1
InChIInChI=1S/C13H21NS/c1-5-13(3,6-2)14-11-8-7-9-12(10-11)15-4/h7-10,14H,5-6H2,1-4H3
InChIKeyHFQNOJIYXUXOMN-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
N-dodecyl-3-methylsulfanylaniline
CID 63489797
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
N-(2-methylidenebutyl)-3-methylsulfanylaniline
CID 66047338
2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol
CID 114492485
1-chloro-2-(3-methylsulfanylphenyl)hydrazine
CID 90138602
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
N-methyl-2-(3-methylsulfanylanilino)acetamide
CID 28568297
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-3-yl)-3-methylsulfanylaniline?
The IUPAC name of N-(3-methylpentan-3-yl)-3-methylsulfanylaniline (CID 146436544) is N-(3-methylpentan-3-yl)-3-methylsulfanylaniline.
What is the SMILES notation for N-(3-methylpentan-3-yl)-3-methylsulfanylaniline?
The canonical SMILES for N-(3-methylpentan-3-yl)-3-methylsulfanylaniline is CCC(C)(CC)Nc1cccc(SC)c1.
What is the InChIKey of N-(3-methylpentan-3-yl)-3-methylsulfanylaniline?
The InChIKey is HFQNOJIYXUXOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-5-13(3,6-2)14-11-8-7-9-12(10-11)15-4/h7-10,14H,5-6H2,1-4H3.
What are the key properties of N-(3-methylpentan-3-yl)-3-methylsulfanylaniline?
N-(3-methylpentan-3-yl)-3-methylsulfanylaniline has a molecular weight of 223.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-3-yl)-3-methylsulfanylaniline is sourced from PubChem (CID 146436544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).