1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene

C9H11N3S — CID 104853523

IUPAC1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene
SMILESCSc1ccc([C@@H](C)N=[N+]=[N-])cc1
InChIInChI=1S/C9H11N3S/c1-7(11-12-10)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3/t7-/m1/s1
InChIKeyYMHWVLBMIVFOBD-SSDOTTSWSA-N
MW193.27 g/mol
LogP3.78
Rot. Bonds3

About 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene

1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene (PubChem CID 104853523) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene
PubChem CID104853523
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene
SMILESCSc1ccc([C@@H](C)N=[N+]=[N-])cc1
InChIInChI=1S/C9H11N3S/c1-7(11-12-10)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3/t7-/m1/s1
InChIKeyYMHWVLBMIVFOBD-SSDOTTSWSA-N
XLogP3.78
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-azidoethyl]-N,N-dimethylaniline
CID 104853510
1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene
CID 104853515
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene
CID 59154836
1-[bis(4-methylsulfanylphenyl)methyl]-4-methylsulfanylbenzene
CID 15747198
1-(4-methylsulfanylphenyl)propan-1-ol
CID 55269333
1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
5-[(1S)-1-azidoethyl]-2,3-dihydro-1-benzofuran
CID 104853459
2-[(1R)-1-azidoethyl]-9H-fluorene
CID 104853513
(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
CID 171212740
(1S,2S)-1-amino-1-(4-methylsulfanylphenyl)propan-2-ol
CID 55270641
2-methyl-1-(4-methylsulfanylphenyl)-N-propylbutan-1-amine
CID 105017368

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene (CID 104853523) is 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene is CSc1ccc([C@@H](C)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene?
The InChIKey is YMHWVLBMIVFOBD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11N3S/c1-7(11-12-10)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3/t7-/m1/s1.
What are the key properties of 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene?
1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene has a molecular weight of 193.27 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-azidoethyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 104853523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).