(5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile

C4H6N2O3S — CID 175973978

IUPAC(5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile
SMILESC[C@H]1CN(C#N)S(=O)(=O)O1
InChIInChI=1S/C4H6N2O3S/c1-4-2-6(3-5)10(7,8)9-4/h4H,2H2,1H3/t4-/m0/s1
InChIKeyDYTHATUSVLQHGN-BYPYZUCNSA-N
MW162.17 g/mol
LogP-0.57
Rot. Bonds

About (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile

(5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile (PubChem CID 175973978) has the molecular formula C4H6N2O3S and a molecular weight of 162.17 g/mol. Its IUPAC name is (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile.

Molecular Properties

Compound Name(5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile
PubChem CID175973978
Molecular FormulaC4H6N2O3S
Molecular Weight162.17 g/mol
Exact Mass162.01
IUPAC Name(5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile
SMILESC[C@H]1CN(C#N)S(=O)(=O)O1
InChIInChI=1S/C4H6N2O3S/c1-4-2-6(3-5)10(7,8)9-4/h4H,2H2,1H3/t4-/m0/s1
InChIKeyDYTHATUSVLQHGN-BYPYZUCNSA-N
XLogP-0.57
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-Dimethyloxathiazolidine 2-oxide
CID 59882530
3,5-Dimethyloxathiazolidine 2,2-dioxide
CID 59882540
(5R)-3-ethyl-5-methyloxathiazolidine 2,2-dioxide
CID 89168351
(5S)-3-ethyl-5-methyloxathiazolidine 2,2-dioxide
CID 89615968

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile?
The IUPAC name of (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile (CID 175973978) is (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile.
What is the SMILES notation for (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile?
The canonical SMILES for (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile is C[C@H]1CN(C#N)S(=O)(=O)O1.
What is the InChIKey of (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile?
The InChIKey is DYTHATUSVLQHGN-BYPYZUCNSA-N. The full InChI is InChI=1S/C4H6N2O3S/c1-4-2-6(3-5)10(7,8)9-4/h4H,2H2,1H3/t4-/m0/s1.
What are the key properties of (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile?
(5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile has a molecular weight of 162.17 g/mol, XLogP of -0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carbonitrile is sourced from PubChem (CID 175973978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).