2-(trideuteriomethylsulfanyl)aniline

C7H9NS — CID 164667459

IUPAC2-(trideuteriomethylsulfanyl)aniline
SMILES[2H]C([2H])([2H])Sc1ccccc1N
InChIInChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i1D3
InChIKeyWBRPQQSADOCKCH-FIBGUPNXSA-N
MW142.24 g/mol
LogP1.99
Rot. Bonds2

About 2-(trideuteriomethylsulfanyl)aniline

2-(trideuteriomethylsulfanyl)aniline (PubChem CID 164667459) has the molecular formula C7H9NS and a molecular weight of 142.24 g/mol. Its IUPAC name is 2-(trideuteriomethylsulfanyl)aniline.

Molecular Properties

Compound Name2-(trideuteriomethylsulfanyl)aniline
PubChem CID164667459
Molecular FormulaC7H9NS
Molecular Weight142.24 g/mol
Exact Mass142.06
IUPAC Name2-(trideuteriomethylsulfanyl)aniline
SMILES[2H]C([2H])([2H])Sc1ccccc1N
InChIInChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i1D3
InChIKeyWBRPQQSADOCKCH-FIBGUPNXSA-N
XLogP1.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 51.99
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

2-[(2-aminophenyl)disulfanyl]aniline;hydrochloride
CID 54599340
ethane;2-propylsulfanylaniline
CID 143337712
2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
CID 11341583
2-methyl-3-methylsulfanylaniline
CID 18408360
2-(1-amino-2-methylpropan-2-yl)sulfanylaniline
CID 82505671
2-(diethoxyphosphorylmethylsulfanyl)aniline
CID 54441509
benzene-1,2-diamine;tetrahydrofluoride
CID 174941051
benzene-1,2-diamine;zinc
CID 70562194
2-[4-(4-aminophenyl)sulfanylphenyl]sulfanylaniline
CID 142730597
2-(2-aminophenyl)sulfanylpropane-1,3-diol
CID 11492121
4-(2-aminophenyl)sulfanyl-2-methylbutan-2-ol
CID 79356210
3-(2-fluorophenyl)sulfanyl-2-methylaniline
CID 63063967

Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethylsulfanyl)aniline?
The IUPAC name of 2-(trideuteriomethylsulfanyl)aniline (CID 164667459) is 2-(trideuteriomethylsulfanyl)aniline.
What is the SMILES notation for 2-(trideuteriomethylsulfanyl)aniline?
The canonical SMILES for 2-(trideuteriomethylsulfanyl)aniline is [2H]C([2H])([2H])Sc1ccccc1N.
What is the InChIKey of 2-(trideuteriomethylsulfanyl)aniline?
The InChIKey is WBRPQQSADOCKCH-FIBGUPNXSA-N. The full InChI is InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3/i1D3.
What are the key properties of 2-(trideuteriomethylsulfanyl)aniline?
2-(trideuteriomethylsulfanyl)aniline has a molecular weight of 142.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethylsulfanyl)aniline is sourced from PubChem (CID 164667459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).