ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium

C10H13NSY-2 — CID 156717556

IUPACethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium
SMILESCC.Cc1c[c-]c(/N=[C-]/S)cc1.[Y]
InChIInChI=1S/C8H7NS.C2H6.Y/c1-7-2-4-8(5-3-7)9-6-10;1-2;/h2-4H,1H3,(H,9,10);1-2H3;/q-2;;
InChIKeyBXUOEHNTULXOMB-UHFFFAOYSA-N
MW268.19 g/mol
LogP3.29
Rot. Bonds1

About ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium

ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium (PubChem CID 156717556) has the molecular formula C10H13NSY-2 and a molecular weight of 268.19 g/mol. Its IUPAC name is ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium.

Molecular Properties

Compound Nameethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium
PubChem CID156717556
Molecular FormulaC10H13NSY-2
Molecular Weight268.19 g/mol
Exact Mass267.98
IUPAC Nameethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium
SMILESCC.Cc1c[c-]c(/N=[C-]/S)cc1.[Y]
InChIInChI=1S/C8H7NS.C2H6.Y/c1-7-2-4-8(5-3-7)9-6-10;1-2;/h2-4H,1H3,(H,9,10);1-2H3;/q-2;;
InChIKeyBXUOEHNTULXOMB-UHFFFAOYSA-N
XLogP3.29
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 156800178
CID 156800178
magnesium;1,4-dimethylbenzene-6-ide;chloride
CID 3018290
carbanide;1,4-dimethylbenzene-6-ide;rhenium;rhodium;rutherfordium;1,2,4-trimethylbenzene;yttrium
CID 159405287
1,4-dimethylbenzene-3,5-diide;tungsten;yttrium
CID 59922664
ethane;1-methyl-3-phenylbenzene-4-ide;1-methyl-4-phenylbenzene-5-ide;(yttrium)
CID 157288339
2-[2-(4-methylbenzene-6-id-1-yl)prop-2-enyl]propane-1,3-diol;bis(yttrium)
CID 161019858
carbanide;4-methylbenzene-6-ide-1-carbaldehyde;tungsten(2+)
CID 59723801
ethane;methanol;1,4-xylene
CID 171074418
ethane;1-methyl-3-(3-methylbenzene-2-id-1-yl)benzene-2-ide;1-methyl-3-(3-methylbenzene-6-id-1-yl)benzene-4-ide;1-methyl-4-(4-methylbenzene-6-id-1-yl)benzene-5-ide;tris(yttrium)
CID 158718781
4-methyl-2H-pyridin-2-ide
CID 125458985
cobalt;bis(1,4-xylene)
CID 67859603
platinum;1,4-xylene
CID 173034643

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium?
The IUPAC name of ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium (CID 156717556) is ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium.
What is the SMILES notation for ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium?
The canonical SMILES for ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium is CC.Cc1c[c-]c(/N=[C-]/S)cc1.[Y].
What is the InChIKey of ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium?
The InChIKey is BXUOEHNTULXOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C2H6.Y/c1-7-2-4-8(5-3-7)9-6-10;1-2;/h2-4H,1H3,(H,9,10);1-2H3;/q-2;;.
What are the key properties of ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium?
ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium has a molecular weight of 268.19 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylbenzene-6-id-1-yl)iminomethanethiol;yttrium is sourced from PubChem (CID 156717556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).