1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol

C31H29NOPS2+ — CID 5238925

IUPAC1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol
SMILESS=P(C(=C(S)C(c1ccccc1)=[N+]1CCOCC1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28NOPS2/c35-31(29(25-13-5-1-6-14-25)32-21-23-33-24-22-32)30(26-15-7-2-8-16-26)34(36,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H,21-24H2/p+1
InChIKeyAHNDBWBGHSVHKL-UHFFFAOYSA-O
MW526.69 g/mol
LogP5.95
Rot. Bonds6

About 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol

1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol (PubChem CID 5238925) has the molecular formula C31H29NOPS2+ and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol.

Molecular Properties

Compound Name1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol
PubChem CID5238925
Molecular FormulaC31H29NOPS2+
Molecular Weight526.69 g/mol
Exact Mass526.14
IUPAC Name1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol
SMILESS=P(C(=C(S)C(c1ccccc1)=[N+]1CCOCC1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28NOPS2/c35-31(29(25-13-5-1-6-14-25)32-21-23-33-24-22-32)30(26-15-7-2-8-16-26)34(36,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H,21-24H2/p+1
InChIKeyAHNDBWBGHSVHKL-UHFFFAOYSA-O
XLogP5.95
TPSA12.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-diphenylprop-2-ynylidene)morpholin-4-ium
CID 11729581
diphenylphosphinothioyl(phenyl)methanone
CID 54293875
morpholin-4-yl-diphenyl-sulfanylidene-lambda5-phosphane
CID 10638162
[(E)-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-enyl] trifluoromethanesulfonate
CID 10907954
4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium
CID 11046689
hydroxy-diphenyl-sulfanylidene-λ5-phosphane;hydrochloride
CID 172809471
[(E)-2-diphenylphosphinothioyl-1-phenylethenyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 11706501
(E)-2-diphenylphosphinothioyl-3-morpholin-4-ylbut-2-enenitrile
CID 101256409
methyl-phenyl-sulfanyl-sulfanylidene-lambda5-phosphane
CID 586594
4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium
CID 15581354
4-[(4-methylphenyl)-methylsulfanylmethylidene]morpholin-4-ium iodide
CID 15581353
1,1-difluorohex-1-en-2-yl-diphenyl-sulfanylidene-lambda5-phosphane
CID 11099759

Frequently Asked Questions

What is the IUPAC name of 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol?
The IUPAC name of 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol (CID 5238925) is 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol.
What is the SMILES notation for 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol?
The canonical SMILES for 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol is S=P(C(=C(S)C(c1ccccc1)=[N+]1CCOCC1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol?
The InChIKey is AHNDBWBGHSVHKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28NOPS2/c35-31(29(25-13-5-1-6-14-25)32-21-23-33-24-22-32)30(26-15-7-2-8-16-26)34(36,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20H,21-24H2/p+1.
What are the key properties of 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol?
1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol has a molecular weight of 526.69 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenylphosphinothioyl-3-morpholin-4-ium-4-ylidene-1,3-diphenylprop-1-ene-2-thiol is sourced from PubChem (CID 5238925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).