S-(diphenylphosphanylmethyl) iodomethanethioate

C14H12IOPS — CID 126656628

IUPACS-(diphenylphosphanylmethyl) iodomethanethioate
SMILESO=C(I)SCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12IOPS/c15-14(16)18-11-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyOETPSQBSBNOUSN-UHFFFAOYSA-N
MW386.19 g/mol
LogP4.36
Rot. Bonds4

About S-(diphenylphosphanylmethyl) iodomethanethioate

S-(diphenylphosphanylmethyl) iodomethanethioate (PubChem CID 126656628) has the molecular formula C14H12IOPS and a molecular weight of 386.19 g/mol. Its IUPAC name is S-(diphenylphosphanylmethyl) iodomethanethioate.

Molecular Properties

Compound NameS-(diphenylphosphanylmethyl) iodomethanethioate
PubChem CID126656628
Molecular FormulaC14H12IOPS
Molecular Weight386.19 g/mol
Exact Mass385.94
IUPAC NameS-(diphenylphosphanylmethyl) iodomethanethioate
SMILESO=C(I)SCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12IOPS/c15-14(16)18-11-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyOETPSQBSBNOUSN-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-diphenylphosphanylacetic acid);nickel
CID 156635270
S-[bis(4-methoxyphenyl)phosphanylmethyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 15953588
diphenylphosphanylmethyl(diphenyl)phosphane;sulfane
CID 18991635
copper;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 172691884
2-diphenylphosphanylethyl(diphenyl)phosphane;palladium;bis(2,2,2-trifluoroacetic acid)
CID 134991896
diphenylphosphanylmethyl(diphenyl)phosphane;ruthenium
CID 87761562
propan-2-one;triphenylphosphane;hydrate
CID 118484852
3-diphenylphosphanylprop-1-en-2-ol
CID 58420868
1,3-bis(diphenylphosphanyl)propane-1,3-dione
CID 13144216
azidomethane;S-(diphenylphosphanylmethyl) 5-oxo-5-(propylamino)pentanethioate
CID 90732147
3-diphenylphosphanylpropyl acetate
CID 57133096
1-cyclopropyl-2-diphenylphosphanylethanone
CID 131980538

Frequently Asked Questions

What is the IUPAC name of S-(diphenylphosphanylmethyl) iodomethanethioate?
The IUPAC name of S-(diphenylphosphanylmethyl) iodomethanethioate (CID 126656628) is S-(diphenylphosphanylmethyl) iodomethanethioate.
What is the SMILES notation for S-(diphenylphosphanylmethyl) iodomethanethioate?
The canonical SMILES for S-(diphenylphosphanylmethyl) iodomethanethioate is O=C(I)SCP(c1ccccc1)c1ccccc1.
What is the InChIKey of S-(diphenylphosphanylmethyl) iodomethanethioate?
The InChIKey is OETPSQBSBNOUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IOPS/c15-14(16)18-11-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of S-(diphenylphosphanylmethyl) iodomethanethioate?
S-(diphenylphosphanylmethyl) iodomethanethioate has a molecular weight of 386.19 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(diphenylphosphanylmethyl) iodomethanethioate is sourced from PubChem (CID 126656628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).