2-(cyclobutylmethylsulfanyl)-6-methylaniline

C12H17NS — CID 79146458

IUPAC2-(cyclobutylmethylsulfanyl)-6-methylaniline
SMILESCc1cccc(SCC2CCC2)c1N
InChIInChI=1S/C12H17NS/c1-9-4-2-7-11(12(9)13)14-8-10-5-3-6-10/h2,4,7,10H,3,5-6,8,13H2,1H3
InChIKeyURKOMJKTHYOHKG-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.47
Rot. Bonds3

About 2-(cyclobutylmethylsulfanyl)-6-methylaniline

2-(cyclobutylmethylsulfanyl)-6-methylaniline (PubChem CID 79146458) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-(cyclobutylmethylsulfanyl)-6-methylaniline.

Molecular Properties

Compound Name2-(cyclobutylmethylsulfanyl)-6-methylaniline
PubChem CID79146458
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name2-(cyclobutylmethylsulfanyl)-6-methylaniline
SMILESCc1cccc(SCC2CCC2)c1N
InChIInChI=1S/C12H17NS/c1-9-4-2-7-11(12(9)13)14-8-10-5-3-6-10/h2,4,7,10H,3,5-6,8,13H2,1H3
InChIKeyURKOMJKTHYOHKG-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-(cyclopentylmethylsulfanyl)benzoate
CID 115547630
2-amino-3-(cyclopentylmethylsulfanyl)benzamide
CID 115547631
2-(2-aminocyclohexyl)sulfanyl-6-methylaniline
CID 106440999
2-methyl-6-[2-(methylamino)ethylsulfanyl]aniline
CID 79147212
2-(2-amino-3-methylphenyl)sulfanyl-N-cyclohexyl-N-ethylacetamide
CID 79130628
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-6-methylaniline
CID 79222595
2-methyl-6-(3-methylcyclohexyl)sulfanylaniline
CID 79147333
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
2-methyl-6-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]aniline
CID 79146733
2-methyl-6-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]aniline
CID 79146285
[3-(cyclobutylmethylsulfanyl)-2-pyridinyl]methanamine
CID 166862330
2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
CID 79518188

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethylsulfanyl)-6-methylaniline?
The IUPAC name of 2-(cyclobutylmethylsulfanyl)-6-methylaniline (CID 79146458) is 2-(cyclobutylmethylsulfanyl)-6-methylaniline.
What is the SMILES notation for 2-(cyclobutylmethylsulfanyl)-6-methylaniline?
The canonical SMILES for 2-(cyclobutylmethylsulfanyl)-6-methylaniline is Cc1cccc(SCC2CCC2)c1N.
What is the InChIKey of 2-(cyclobutylmethylsulfanyl)-6-methylaniline?
The InChIKey is URKOMJKTHYOHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9-4-2-7-11(12(9)13)14-8-10-5-3-6-10/h2,4,7,10H,3,5-6,8,13H2,1H3.
What are the key properties of 2-(cyclobutylmethylsulfanyl)-6-methylaniline?
2-(cyclobutylmethylsulfanyl)-6-methylaniline has a molecular weight of 207.34 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethylsulfanyl)-6-methylaniline is sourced from PubChem (CID 79146458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).