benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide

C26H22IPS2 — CID 86048433

IUPACbenzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide
SMILESS=C(SC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C26H22PS2.HI/c28-26(22-13-5-1-6-14-22)29-21-27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
InChIKeyGNVDRQIFLAOZRT-UHFFFAOYSA-M
MW556.47 g/mol
LogP3.05
Rot. Bonds6

About benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide

benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide (PubChem CID 86048433) has the molecular formula C26H22IPS2 and a molecular weight of 556.47 g/mol. Its IUPAC name is benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide.

Molecular Properties

Compound Namebenzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide
PubChem CID86048433
Molecular FormulaC26H22IPS2
Molecular Weight556.47 g/mol
Exact Mass555.99
IUPAC Namebenzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide
SMILESS=C(SC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C26H22PS2.HI/c28-26(22-13-5-1-6-14-22)29-21-27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
InChIKeyGNVDRQIFLAOZRT-UHFFFAOYSA-M
XLogP3.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl benzenecarbodithioate
CID 578579
2-phenylethyl benzenecarbodithioate
CID 23390622
3-cyanopropyl benzenecarbodithioate
CID 87563220
[2,3,4-tris(benzenecarbonothioylsulfanylmethyl)phenyl]methyl benzenecarbodithioate
CID 54560307
butyl benzenecarbodithioate
CID 578502
2-cyanoethyl benzenecarbodithioate
CID 87380012
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
CID 146314677
(4-bromophenyl)methyl benzenecarbodithioate
CID 101118785
oxiran-2-ylmethyl benzenecarbodithioate
CID 155725175
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
2-hydroxyethyl(triphenyl)phosphanium bromide
CID 2733550

Frequently Asked Questions

What is the IUPAC name of benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide?
The IUPAC name of benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide (CID 86048433) is benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide.
What is the SMILES notation for benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide?
The canonical SMILES for benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide is S=C(SC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide?
The InChIKey is GNVDRQIFLAOZRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22PS2.HI/c28-26(22-13-5-1-6-14-22)29-21-27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1.
What are the key properties of benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide?
benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide has a molecular weight of 556.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbonothioylsulfanylmethyl(triphenyl)phosphanium iodide is sourced from PubChem (CID 86048433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).