methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate

C23H24IPS2 — CID 134976900

IUPACmethyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate
SMILESCSC(=S)C(C)(C)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24IPS2/c1-23(2,22(26)27-3)25(24,19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3
InChIKeyFYADUQIZZAYKFU-UHFFFAOYSA-N
MW522.46 g/mol
LogP6.34
Rot. Bonds5

About methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate

methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate (PubChem CID 134976900) has the molecular formula C23H24IPS2 and a molecular weight of 522.46 g/mol. Its IUPAC name is methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate.

Molecular Properties

Compound Namemethyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate
PubChem CID134976900
Molecular FormulaC23H24IPS2
Molecular Weight522.46 g/mol
Exact Mass522.01
IUPAC Namemethyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate
SMILESCSC(=S)C(C)(C)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24IPS2/c1-23(2,22(26)27-3)25(24,19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3
InChIKeyFYADUQIZZAYKFU-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 56.34
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

iodo-[(Z)-2-methoxy-1-methylsulfanyl-2-phenylethenyl]-triphenyl-λ5-phosphane tetrafluoroborate
CID 134917605
tert-butyl N-phenylcarbamodithioate
CID 100915333
methyl 2-methyl-2-(3-methyl-3-phenylmethoxybutoxy)propanedithioate
CID 126498724
N-[iodo(triphenyl)-λ5-phosphanyl]-N,2-dimethylpropan-2-amine
CID 134884379
ethane;methyl benzenecarbodithioate
CID 144606812
methyl 2-phenyl-2,2-di(piperidin-1-yl)ethanedithioate
CID 15339011
1-(1,3-dihydroxy-2-methylpropan-2-yl)-3-phenylthiourea
CID 5081972
2-cyanopropan-2-yl N,N-diphenylcarbamodithioate
CID 102195162
ethane;trihydroxy(diphenyl)-λ5-phosphane
CID 159842008
methyl 4-phenylbenzenecarbodithioate
CID 14982602
methyl 2-iodobenzenecarbodithioate
CID 11737952
methyl N-hydroxy-N-phenylcarbamodithioate
CID 134883426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate?
The IUPAC name of methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate (CID 134976900) is methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate.
What is the SMILES notation for methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate?
The canonical SMILES for methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate is CSC(=S)C(C)(C)P(I)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate?
The InChIKey is FYADUQIZZAYKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IPS2/c1-23(2,22(26)27-3)25(24,19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3.
What are the key properties of methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate?
methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate has a molecular weight of 522.46 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[iodo(triphenyl)-λ5-phosphanyl]-2-methylpropanedithioate is sourced from PubChem (CID 134976900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).