(methylcarbamoylamino) methanesulfinate

C3H8N2O3S — CID 20717006

IUPAC(methylcarbamoylamino) methanesulfinate
SMILESCNC(=O)NOS(C)=O
InChIInChI=1S/C3H8N2O3S/c1-4-3(6)5-8-9(2)7/h1-2H3,(H2,4,5,6)
InChIKeyYHKNBFSFTRWNOA-UHFFFAOYSA-N
MW152.17 g/mol
LogP-0.86
Rot. Bonds2

About (methylcarbamoylamino) methanesulfinate

(methylcarbamoylamino) methanesulfinate (PubChem CID 20717006) has the molecular formula C3H8N2O3S and a molecular weight of 152.17 g/mol. Its IUPAC name is (methylcarbamoylamino) methanesulfinate.

Molecular Properties

Compound Name(methylcarbamoylamino) methanesulfinate
PubChem CID20717006
Molecular FormulaC3H8N2O3S
Molecular Weight152.17 g/mol
Exact Mass152.03
IUPAC Name(methylcarbamoylamino) methanesulfinate
SMILESCNC(=O)NOS(C)=O
InChIInChI=1S/C3H8N2O3S/c1-4-3(6)5-8-9(2)7/h1-2H3,(H2,4,5,6)
InChIKeyYHKNBFSFTRWNOA-UHFFFAOYSA-N
XLogP-0.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (methylcarbamoylamino) methanesulfinate?
The IUPAC name of (methylcarbamoylamino) methanesulfinate (CID 20717006) is (methylcarbamoylamino) methanesulfinate.
What is the SMILES notation for (methylcarbamoylamino) methanesulfinate?
The canonical SMILES for (methylcarbamoylamino) methanesulfinate is CNC(=O)NOS(C)=O.
What is the InChIKey of (methylcarbamoylamino) methanesulfinate?
The InChIKey is YHKNBFSFTRWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3S/c1-4-3(6)5-8-9(2)7/h1-2H3,(H2,4,5,6).
What are the key properties of (methylcarbamoylamino) methanesulfinate?
(methylcarbamoylamino) methanesulfinate has a molecular weight of 152.17 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (methylcarbamoylamino) methanesulfinate is sourced from PubChem (CID 20717006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).