[1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate

C10H12NPS — CID 175182236

IUPAC[1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate
SMILESCc1cccc(C(CP)SC#N)c1
InChIInChI=1S/C10H12NPS/c1-8-3-2-4-9(5-8)10(6-12)13-7-11/h2-5,10H,6,12H2,1H3
InChIKeyXAAFRFYDRQSXCB-UHFFFAOYSA-N
MW209.25 g/mol
LogP3.13
Rot. Bonds3

About [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate

[1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate (PubChem CID 175182236) has the molecular formula C10H12NPS and a molecular weight of 209.25 g/mol. Its IUPAC name is [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate.

Molecular Properties

Compound Name[1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate
PubChem CID175182236
Molecular FormulaC10H12NPS
Molecular Weight209.25 g/mol
Exact Mass209.04
IUPAC Name[1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate
SMILESCc1cccc(C(CP)SC#N)c1
InChIInChI=1S/C10H12NPS/c1-8-3-2-4-9(5-8)10(6-12)13-7-11/h2-5,10H,6,12H2,1H3
InChIKeyXAAFRFYDRQSXCB-UHFFFAOYSA-N
XLogP3.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-chlorophenyl)-2-phosphanylethyl] thiocyanate
CID 175190095
2,2-bis(3-methylphenyl)ethylphosphane
CID 175045111
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
3-(3-methylphenyl)pentanedinitrile
CID 20546281
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
[1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate
CID 175188939
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2-bromo-2-(3-methylphenyl)acetonitrile
CID 58786600
[1-(3-chlorophenyl)-2-thiocyanatoethyl] thiocyanate
CID 11425345
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
4-methyl-3-(3-methylphenyl)pentanenitrile
CID 83684447
(3S)-3-amino-3-(3-methylphenyl)propanenitrile;hydrochloride
CID 171260081

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate?
The IUPAC name of [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate (CID 175182236) is [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate.
What is the SMILES notation for [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate?
The canonical SMILES for [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate is Cc1cccc(C(CP)SC#N)c1.
What is the InChIKey of [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate?
The InChIKey is XAAFRFYDRQSXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NPS/c1-8-3-2-4-9(5-8)10(6-12)13-7-11/h2-5,10H,6,12H2,1H3.
What are the key properties of [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate?
[1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate has a molecular weight of 209.25 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylphenyl)-2-phosphanylethyl] thiocyanate is sourced from PubChem (CID 175182236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).