1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene

C9H9NSSe — CID 91620462

IUPAC1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(CN=C=[Se])cc1
InChIInChI=1S/C9H9NSSe/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChIKeyWCFARYLTTSWQPT-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.98
Rot. Bonds3

About 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene

1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene (PubChem CID 91620462) has the molecular formula C9H9NSSe and a molecular weight of 242.20 g/mol. Its IUPAC name is 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene
PubChem CID91620462
Molecular FormulaC9H9NSSe
Molecular Weight242.20 g/mol
Exact Mass242.96
IUPAC Name1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(CN=C=[Se])cc1
InChIInChI=1S/C9H9NSSe/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChIKeyWCFARYLTTSWQPT-UHFFFAOYSA-N
XLogP1.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 15984391
CID 15984391
1-ethyl-4-methylsulfanylbenzene
CID 142218139
(4-methylsulfanylphenyl)methanethiol
CID 14625012
1-(bromomethyl)-4-methylsulfanylbenzene
CID 11367930
N-[1-(4-methylsulfanylphenyl)propan-2-ylidene]hydroxylamine
CID 75082432
1-ethyl-4-methylsulfanylbenzene;methanamine
CID 168997767
1-benzyl-4-methylsulfanylbenzene
CID 23524923
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850053
1-benzyl-4-methylsulfanylbenzene;but-2-yne
CID 144850170
1-methylsulfanyl-4-prop-2-enylbenzene
CID 2760094

Frequently Asked Questions

What is the IUPAC name of 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene?
The IUPAC name of 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene (CID 91620462) is 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene?
The canonical SMILES for 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene is CSc1ccc(CN=C=[Se])cc1.
What is the InChIKey of 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene?
The InChIKey is WCFARYLTTSWQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NSSe/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3.
What are the key properties of 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene?
1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene has a molecular weight of 242.20 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoselenocyanatomethyl)-4-methylsulfanylbenzene is sourced from PubChem (CID 91620462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).