2-oxopropylsulfonylformonitrile

C4H5NO3S — CID 170102968

IUPAC2-oxopropylsulfonylformonitrile
SMILESCC(=O)CS(=O)(=O)C#N
InChIInChI=1S/C4H5NO3S/c1-4(6)2-9(7,8)3-5/h2H2,1H3
InChIKeyQAQNMHHHNPUPSC-UHFFFAOYSA-N
MW147.16 g/mol
LogP-0.53
Rot. Bonds2

About 2-oxopropylsulfonylformonitrile

2-oxopropylsulfonylformonitrile (PubChem CID 170102968) has the molecular formula C4H5NO3S and a molecular weight of 147.16 g/mol. Its IUPAC name is 2-oxopropylsulfonylformonitrile.

Molecular Properties

Compound Name2-oxopropylsulfonylformonitrile
PubChem CID170102968
Molecular FormulaC4H5NO3S
Molecular Weight147.16 g/mol
Exact Mass147.00
IUPAC Name2-oxopropylsulfonylformonitrile
SMILESCC(=O)CS(=O)(=O)C#N
InChIInChI=1S/C4H5NO3S/c1-4(6)2-9(7,8)3-5/h2H2,1H3
InChIKeyQAQNMHHHNPUPSC-UHFFFAOYSA-N
XLogP-0.53
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.16
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulfonyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropylsulfonylformonitrile?
The IUPAC name of 2-oxopropylsulfonylformonitrile (CID 170102968) is 2-oxopropylsulfonylformonitrile.
What is the SMILES notation for 2-oxopropylsulfonylformonitrile?
The canonical SMILES for 2-oxopropylsulfonylformonitrile is CC(=O)CS(=O)(=O)C#N.
What is the InChIKey of 2-oxopropylsulfonylformonitrile?
The InChIKey is QAQNMHHHNPUPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO3S/c1-4(6)2-9(7,8)3-5/h2H2,1H3.
What are the key properties of 2-oxopropylsulfonylformonitrile?
2-oxopropylsulfonylformonitrile has a molecular weight of 147.16 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropylsulfonylformonitrile is sourced from PubChem (CID 170102968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).