ethane;(2-methylphenyl) thiocyanate

C10H13NS — CID 143604497

IUPACethane;(2-methylphenyl) thiocyanate
SMILESCC.Cc1ccccc1SC#N
InChIInChI=1S/C8H7NS.C2H6/c1-7-4-2-3-5-8(7)10-6-9;1-2/h2-5H,1H3;1-2H3
InChIKeyDNBJAVYYYCHQPF-UHFFFAOYSA-N
MW179.29 g/mol
LogP3.59
Rot. Bonds1

About ethane;(2-methylphenyl) thiocyanate

ethane;(2-methylphenyl) thiocyanate (PubChem CID 143604497) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is ethane;(2-methylphenyl) thiocyanate.

Molecular Properties

Compound Nameethane;(2-methylphenyl) thiocyanate
PubChem CID143604497
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Nameethane;(2-methylphenyl) thiocyanate
SMILESCC.Cc1ccccc1SC#N
InChIInChI=1S/C8H7NS.C2H6/c1-7-4-2-3-5-8(7)10-6-9;1-2/h2-5H,1H3;1-2H3
InChIKeyDNBJAVYYYCHQPF-UHFFFAOYSA-N
XLogP3.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2-thiocyanatophenyl) thiocyanate
CID 19390283
[2-(dimethylamino)phenyl] thiocyanate
CID 154332716
(2-formylphenyl) thiocyanate
CID 3613564
3,6-bis[(2-methylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 58583764
(2-acetylphenyl) thiocyanate
CID 12607081
2-(2-methylphenyl)sulfanyl-2-propylpentanenitrile
CID 66092993
2-methyl-3-(2-methylphenyl)sulfanylpropanenitrile
CID 60890310
1-methyl-2-[(Z)-2-(2-methylphenyl)sulfanylethenyl]sulfanylbenzene
CID 166447004
1-isocyanatosulfanyl-2-methylbenzene
CID 22132680
ethane;methane;pentakis(1,2-xylene)
CID 158909718
CID 174747854
CID 174747854
azane;1,2-xylene;hydrate
CID 158522930

Frequently Asked Questions

What is the IUPAC name of ethane;(2-methylphenyl) thiocyanate?
The IUPAC name of ethane;(2-methylphenyl) thiocyanate (CID 143604497) is ethane;(2-methylphenyl) thiocyanate.
What is the SMILES notation for ethane;(2-methylphenyl) thiocyanate?
The canonical SMILES for ethane;(2-methylphenyl) thiocyanate is CC.Cc1ccccc1SC#N.
What is the InChIKey of ethane;(2-methylphenyl) thiocyanate?
The InChIKey is DNBJAVYYYCHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.C2H6/c1-7-4-2-3-5-8(7)10-6-9;1-2/h2-5H,1H3;1-2H3.
What are the key properties of ethane;(2-methylphenyl) thiocyanate?
ethane;(2-methylphenyl) thiocyanate has a molecular weight of 179.29 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-methylphenyl) thiocyanate is sourced from PubChem (CID 143604497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).