methylsulfinylmethane;phosphoric acid

C2H9O5PS — CID 18381237

IUPACmethylsulfinylmethane;phosphoric acid
SMILESCS(C)=O.O=P(O)(O)O
InChIInChI=1S/C2H6OS.H3O4P/c1-4(2)3;1-5(2,3)4/h1-2H3;(H3,1,2,3,4)
InChIKeyNCKZHFSVCRZQGH-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.93
Rot. Bonds

About methylsulfinylmethane;phosphoric acid

methylsulfinylmethane;phosphoric acid (PubChem CID 18381237) has the molecular formula C2H9O5PS and a molecular weight of 176.13 g/mol. Its IUPAC name is methylsulfinylmethane;phosphoric acid.

Molecular Properties

Compound Namemethylsulfinylmethane;phosphoric acid
PubChem CID18381237
Molecular FormulaC2H9O5PS
Molecular Weight176.13 g/mol
Exact Mass175.99
IUPAC Namemethylsulfinylmethane;phosphoric acid
SMILESCS(C)=O.O=P(O)(O)O
InChIInChI=1S/C2H6OS.H3O4P/c1-4(2)3;1-5(2,3)4/h1-2H3;(H3,1,2,3,4)
InChIKeyNCKZHFSVCRZQGH-UHFFFAOYSA-N
XLogP-0.93
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;phosphoric acid?
The IUPAC name of methylsulfinylmethane;phosphoric acid (CID 18381237) is methylsulfinylmethane;phosphoric acid.
What is the SMILES notation for methylsulfinylmethane;phosphoric acid?
The canonical SMILES for methylsulfinylmethane;phosphoric acid is CS(C)=O.O=P(O)(O)O.
What is the InChIKey of methylsulfinylmethane;phosphoric acid?
The InChIKey is NCKZHFSVCRZQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6OS.H3O4P/c1-4(2)3;1-5(2,3)4/h1-2H3;(H3,1,2,3,4).
What are the key properties of methylsulfinylmethane;phosphoric acid?
methylsulfinylmethane;phosphoric acid has a molecular weight of 176.13 g/mol, XLogP of -0.93, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;phosphoric acid is sourced from PubChem (CID 18381237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).