bis(methylsulfanyl)phosphinic acid;isocyanic acid

C3H8NO3PS2 — CID 88618802

IUPACbis(methylsulfanyl)phosphinic acid;isocyanic acid
SMILESCSP(=O)(O)SC.N=C=O
InChIInChI=1S/C2H7O2PS2.CHNO/c1-6-5(3,4)7-2;2-1-3/h1-2H3,(H,3,4);2H
InChIKeyKFRYOMIRPVWOAV-UHFFFAOYSA-N
MW201.21 g/mol
LogP1.71
Rot. Bonds2

About bis(methylsulfanyl)phosphinic acid;isocyanic acid

bis(methylsulfanyl)phosphinic acid;isocyanic acid (PubChem CID 88618802) has the molecular formula C3H8NO3PS2 and a molecular weight of 201.21 g/mol. Its IUPAC name is bis(methylsulfanyl)phosphinic acid;isocyanic acid.

Molecular Properties

Compound Namebis(methylsulfanyl)phosphinic acid;isocyanic acid
PubChem CID88618802
Molecular FormulaC3H8NO3PS2
Molecular Weight201.21 g/mol
Exact Mass200.97
IUPAC Namebis(methylsulfanyl)phosphinic acid;isocyanic acid
SMILESCSP(=O)(O)SC.N=C=O
InChIInChI=1S/C2H7O2PS2.CHNO/c1-6-5(3,4)7-2;2-1-3/h1-2H3,(H,3,4);2H
InChIKeyKFRYOMIRPVWOAV-UHFFFAOYSA-N
XLogP1.71
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;phosphoric acid
CID 174655162
isocyanic acid;phosphono dihydrogen phosphate
CID 88741339
isocyanic acid;methanol;silane
CID 173152915
difluorophosphinic acid;isocyanic acid;oxalic acid
CID 175202268
ethane;isocyanic acid;trihydrate
CID 174647363
fluoromethane;isocyanic acid
CID 174867552
isothiocyanic acid;phosphoric acid
CID 87093486
isocyanic acid;propan-2-ylsilane
CID 173368662
lithium;fluorophosphonic acid;hydride;isocyanic acid;oxalic acid
CID 175199292
isocyanic acid;lanthanum
CID 160896504
CID 87228309
CID 87228309
isocyanic acid;sulfane
CID 161242825

Frequently Asked Questions

What is the IUPAC name of bis(methylsulfanyl)phosphinic acid;isocyanic acid?
The IUPAC name of bis(methylsulfanyl)phosphinic acid;isocyanic acid (CID 88618802) is bis(methylsulfanyl)phosphinic acid;isocyanic acid.
What is the SMILES notation for bis(methylsulfanyl)phosphinic acid;isocyanic acid?
The canonical SMILES for bis(methylsulfanyl)phosphinic acid;isocyanic acid is CSP(=O)(O)SC.N=C=O.
What is the InChIKey of bis(methylsulfanyl)phosphinic acid;isocyanic acid?
The InChIKey is KFRYOMIRPVWOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7O2PS2.CHNO/c1-6-5(3,4)7-2;2-1-3/h1-2H3,(H,3,4);2H.
What are the key properties of bis(methylsulfanyl)phosphinic acid;isocyanic acid?
bis(methylsulfanyl)phosphinic acid;isocyanic acid has a molecular weight of 201.21 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfanyl)phosphinic acid;isocyanic acid is sourced from PubChem (CID 88618802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).