[1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate

C10H12NOPS — CID 175188939

IUPAC[1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate
SMILESCOc1ccc(C(CP)SC#N)cc1
InChIInChI=1S/C10H12NOPS/c1-12-9-4-2-8(3-5-9)10(6-13)14-7-11/h2-5,10H,6,13H2,1H3
InChIKeyRVOZNQZRAUTPBJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.83
Rot. Bonds4

About [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate

[1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate (PubChem CID 175188939) has the molecular formula C10H12NOPS and a molecular weight of 225.25 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate
PubChem CID175188939
Molecular FormulaC10H12NOPS
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Name[1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate
SMILESCOc1ccc(C(CP)SC#N)cc1
InChIInChI=1S/C10H12NOPS/c1-12-9-4-2-8(3-5-9)10(6-13)14-7-11/h2-5,10H,6,13H2,1H3
InChIKeyRVOZNQZRAUTPBJ-UHFFFAOYSA-N
XLogP2.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[4-(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)butanedinitrile
CID 67215235
2-(4-chlorophenyl)sulfanyl-2-(4-methoxyphenyl)ethanamine
CID 55015675
1-methoxy-4-[1-(4-methylphenyl)sulfanylbutyl]benzene
CID 3045430
2-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107748655
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
CID 82112748
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
1-(1,1-dimethoxypropan-2-yl)-4-methoxybenzene
CID 13482611
1-[(2R)-hex-3-yn-2-yl]-4-methoxybenzene
CID 135008661
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
[1-(4-methoxyphenyl)-2-selenocyanatoethyl] selenocyanate
CID 11142457

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate?
The IUPAC name of [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate (CID 175188939) is [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate.
What is the SMILES notation for [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate?
The canonical SMILES for [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate is COc1ccc(C(CP)SC#N)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate?
The InChIKey is RVOZNQZRAUTPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NOPS/c1-12-9-4-2-8(3-5-9)10(6-13)14-7-11/h2-5,10H,6,13H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate?
[1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate has a molecular weight of 225.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2-phosphanylethyl] thiocyanate is sourced from PubChem (CID 175188939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).