4-methyl-3-(2-methylbutylsulfanyl)aniline

C12H19NS — CID 79141416

IUPAC4-methyl-3-(2-methylbutylsulfanyl)aniline
SMILESCCC(C)CSc1cc(N)ccc1C
InChIInChI=1S/C12H19NS/c1-4-9(2)8-14-12-7-11(13)6-5-10(12)3/h5-7,9H,4,8,13H2,1-3H3
InChIKeySDUINPQQVKBKDU-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.72
Rot. Bonds4

About 4-methyl-3-(2-methylbutylsulfanyl)aniline

4-methyl-3-(2-methylbutylsulfanyl)aniline (PubChem CID 79141416) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 4-methyl-3-(2-methylbutylsulfanyl)aniline.

Molecular Properties

Compound Name4-methyl-3-(2-methylbutylsulfanyl)aniline
PubChem CID79141416
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name4-methyl-3-(2-methylbutylsulfanyl)aniline
SMILESCCC(C)CSc1cc(N)ccc1C
InChIInChI=1S/C12H19NS/c1-4-9(2)8-14-12-7-11(13)6-5-10(12)3/h5-7,9H,4,8,13H2,1-3H3
InChIKeySDUINPQQVKBKDU-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 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 ≤ 53.72
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

3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
5-amino-2-(2-methylbutylsulfanyl)benzenesulfonamide
CID 107748040
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
4-(5-amino-2-methylphenyl)sulfanyl-3-hydroxybutanoic acid
CID 82777479
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
CID 79140779
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
4-(5-amino-2-methylphenyl)sulfanyl-N,N-diethylbutanamide
CID 79141696
N-(5-amino-2-methylphenyl)-3-(2-methylbutylsulfanyl)propanamide
CID 107748913
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylbutylsulfanyl)aniline?
The IUPAC name of 4-methyl-3-(2-methylbutylsulfanyl)aniline (CID 79141416) is 4-methyl-3-(2-methylbutylsulfanyl)aniline.
What is the SMILES notation for 4-methyl-3-(2-methylbutylsulfanyl)aniline?
The canonical SMILES for 4-methyl-3-(2-methylbutylsulfanyl)aniline is CCC(C)CSc1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylbutylsulfanyl)aniline?
The InChIKey is SDUINPQQVKBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-4-9(2)8-14-12-7-11(13)6-5-10(12)3/h5-7,9H,4,8,13H2,1-3H3.
What are the key properties of 4-methyl-3-(2-methylbutylsulfanyl)aniline?
4-methyl-3-(2-methylbutylsulfanyl)aniline has a molecular weight of 209.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylbutylsulfanyl)aniline is sourced from PubChem (CID 79141416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).