2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile

C15H11N2OPS3 — CID 15364952

IUPAC2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile
SMILESCOc1ccc(P2(=S)SC(c3cccs3)C2(C#N)C#N)cc1
InChIInChI=1S/C15H11N2OPS3/c1-18-11-4-6-12(7-5-11)19(20)15(9-16,10-17)14(22-19)13-3-2-8-21-13/h2-8,14H,1H3
InChIKeyQPZHCHYMMMXUDC-UHFFFAOYSA-N
MW362.44 g/mol
LogP4.05
Rot. Bonds3

About 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile

2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile (PubChem CID 15364952) has the molecular formula C15H11N2OPS3 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile
PubChem CID15364952
Molecular FormulaC15H11N2OPS3
Molecular Weight362.44 g/mol
Exact Mass361.98
IUPAC Name2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile
SMILESCOc1ccc(P2(=S)SC(c3cccs3)C2(C#N)C#N)cc1
InChIInChI=1S/C15H11N2OPS3/c1-18-11-4-6-12(7-5-11)19(20)15(9-16,10-17)14(22-19)13-3-2-8-21-13/h2-8,14H,1H3
InChIKeyQPZHCHYMMMXUDC-UHFFFAOYSA-N
XLogP4.05
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2,2,3,3-tetramethoxy-4-thiophen-2-ylcyclobutane-1,1-dicarbonitrile
CID 823086
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
CID 15339395
trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
(3R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-3-thiophen-2-ylpyrrolidine
CID 12805916
(5S)-3-(4-methoxyphenyl)-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole
CID 40741628
N-(4-methoxyphenyl)-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 110681350
1-(4-methoxyphenyl)-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133155936
3-(4-methoxyphenyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 115285697
2-[2-(4-methoxyphenyl)ethynyl]thiophene
CID 46218240
4-[[4-methoxy-N-(thiophen-2-ylmethyl)anilino]methyl]benzonitrile
CID 51110960
ethyl 6-amino-5-cyano-2-(4-methoxyphenyl)-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 3154897
1-[(4-methoxyphenyl)methyl]-4-pyridin-2-yl-5-thiophen-2-ylimidazolidine-2-thione
CID 133181185

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile (CID 15364952) is 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile is COc1ccc(P2(=S)SC(c3cccs3)C2(C#N)C#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile?
The InChIKey is QPZHCHYMMMXUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N2OPS3/c1-18-11-4-6-12(7-5-11)19(20)15(9-16,10-17)14(22-19)13-3-2-8-21-13/h2-8,14H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile?
2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile has a molecular weight of 362.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-sulfanylidene-4-thiophen-2-yl-1,2lambda5-thiaphosphetane-3,3-dicarbonitrile is sourced from PubChem (CID 15364952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).